The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

Abstract

The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials.In the realm of theoretical spectroscopy, the GW method provides access to charged excitations as measured in direct or inverse photoemission spectroscopy.The number of GW calculations in the past two decades has exploded with increased computing power and modern codes.The success of GW can be attributed to many factors: favorable scaling with respect to system size, a formal interpretation for charged excitation energies, the importance of dynamical screening in real systems, and its practical combination with other theories.In this review, we provide an overview of these formal and practical considerations.We expand, in detail, on the choices presented to the scientist performing GW calculations for the first time.We also give an introduction to the many-body theory behind GW, a review of modern applications like molecules and surfaces, and a perspective on methods which go beyond conventional GW calculations.This review addresses chemists, physicists and material scientists with an interest in theoretical spectroscopy.It is intended for newcomers to GW calculations but can also serve as an alternative perspective for experts and an up-to-date source of computational techniques.

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References 611

1. 1.

   Adamo C. Barone V. (1999 ). Towards reliable density functional methods without adjustable parameters: the PBE0 model. J. Chem. Phys 110:6158

   Not in our library10.1063/1.478522 (opens in a new tab)

2. 2.

   Adler S. L. (1962 ). Quantum theory of the dielectric constant in real solids. Phys. Rev. 126:413

   Not in our library10.1103/physrev.126.413 (opens in a new tab)

3. 3.

   Adragna G. Del Sole R. Marini A. (2003 ). Ab initio calculation of the exchange-correlation kernel in extended systems. Phys. Rev. B 68:165108

   Not in our library10.1103/physrevb.68.165108 (opens in a new tab)

4. 4.

   Aguilera I. Friedrich C. Bihlmayer G. Blügel S. (2013a ). GW study of topological insulators Bi2Se3, Bi2Te3, and Sb2Te3: beyond the perturbative one-shot approach. Phys. Rev. B 88:045206

   Not in our library10.1103/physrevb.88.045206 (opens in a new tab)

5. 5.

   Aguilera I. Friedrich C. Blügel S. (2013b ). Spin-orbit coupling in quasiparticle studies of topological insulators. Phys. Rev. B 88:165136

   Not in our library10.1103/physrevb.88.165136 (opens in a new tab)

6. 6.

   Aguilera I. Friedrich C. Blügel S. (2015a ). Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations. Phys. Rev. B 91:125129

   Not in our library10.1103/physrevb.91.125129 (opens in a new tab)

7. 7.

   Aguilera I. Nechaev I. A. Friedrich C. Blügel S. Chulkov E. V. (2015b ). Chapter 7: Many-Body Effects in the Electronic Structure of Topological Insulators, in Topol. Insulat. eds Ortmann F. Roche S. Valenzuela S. O. (John Wiley & Sons, Ltd.), 161–189.

   Not in our library

8. 8.

   Aguilera I. Vidal J. Wahnón P. Reining L. Botti S. (2011 ). First-principles study of the band structure and optical absorption of CuGaS2. Phys. Rev. B 84:085145

   Not in our library10.1103/physrevb.84.085145 (opens in a new tab)

9. 9.

   Ahmed T. Albers R. C. Balatsky A. V. Friedrich C. Zhu J.-X. (2014 ). GW quasiparticle calculations with spin-orbit coupling for the light actinides. Phys. Rev. B 89:035104

   Not in our library10.1103/physrevb.89.035104 (opens in a new tab)

10. 10.

    Albrecht S. Onida G. Reining L. (1997 ). Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O. Phys. Rev. B 55, 10278–10281.

    Not in our library10.1103/physrevb.55.10278 (opens in a new tab)

11. 11.

    Albrecht S. Reining L. Sole R. D. Onida G. (1998a ). Ab Initio calculation of excitonic effects in the optical spectra of semiconductors. Phys. Rev. Lett. 80, 4510–4513.

    Not in our library10.1103/physrevlett.80.4510 (opens in a new tab)

12. 12.

    Albrecht S. Reining L. Sole R. D. Onida G. (1998b ). Excitonic effects in the optical properties. Phys. Status Solidi A 170, 189–197.

    Not in our library10.1002/(sici)1521-396x(199812)170:2<189::aid-pssa189>3.0.co;2-3 (opens in a new tab)

13. 13.

    Almbladh C. O. Hedin L. (1983 ). Beyond the one-electron model. Many-body effects in atoms, molecules, and solids, in Handbook on Synchroton Radiation, Vol. 1, ed Koch E. E. (Amsterdam: North-Holland), 607–904.

    Not in our library

14. 14.

    Almbladh C. O. von Barth U. (1985 ). Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues. Phys. Rev. B 31:3231.

    Not in our library10.1103/physrevb.31.3231 (opens in a new tab)

15. 15.

    Alves-Santos M. Jorge L. M. M. Caldas M. J. Varsano D. (2014 ). Electronic structure of interfaces between thiophene and TiO2 nanostructures. J. Phys. Chem. C 118, 13539–13544.

    Not in our library10.1021/jp407275e (opens in a new tab)

16. 16.

    Amadon B. Biermann S. Georges A. Aryasetiawan F. (2006 ). The α−γ transition of cerium is entropy driven. Phys. Rev. Lett. 96:066402.

    Not in our library10.1103/physrevlett.96.066402 (opens in a new tab)

17. 17.

    Andersen O. K. (1975 ). Linear methods in band theory. Phys. Rev. B 12, 3060–3083.

    Not in our library10.1103/physrevb.12.3060 (opens in a new tab)

18. 18.

    Antonius G. Poncé S. Boulanger P. Côté M. X. (2014 ). Many-body effects on the zero-point renormalization of the band structure. Phys. Rev. Lett. 112:215501

    Not in our library10.1103/physrevlett.112.215501 (opens in a new tab)

19. 19.

    Appelhans D. J. Carr L. D. Lusk M. T. (2010a ). Embedded ribbons of graphene allotropes: an extended defect perspective. New J. Phys. 12:125006

    Not in our library10.1088/1367-2630/12/12/125006 (opens in a new tab)

20. 20.

    Appelhans D. J. Lin Z. Lusk M. T. (2010b ). Two-dimensional carbon semiconductor: density functional theory calculations. Phys. Rev. B 82:073410

    Not in our library10.1103/physrevb.82.073410 (opens in a new tab)

21. 21.

    Arora A. Drüppel M. Schmidt R. Deilmann T. Schneider R. Molas M. R. (2017 ). Interlayer excitons in a bulk van der Waals semiconductor. Nat. Commun. 8:639

    Not in our library10.1038/s41467-017-00691-5 (opens in a new tab)

22. 22.

    Aryasetiawan F. (1992 ). Self-energy of ferromagnetic nickel in the GW approximation. Phys. Rev. B 46, 13051–13064.

    Not in our library10.1103/physrevb.46.13051 (opens in a new tab)

23. 23.

    Aryasetiawan F. (1997 ). GW method for 3d and 4f systems. Physica B 237–238, 321–323.

    Not in our library10.1016/s0921-4526(97)00196-8 (opens in a new tab)

24. 24.

    Aryasetiawan F. Biermann S. (2008 ). Generalized Hedin's equations for quantum many-body systems with spin-dependent interactions. Phys. Rev. Lett. 100:116402.

    Not in our library10.1103/physrevlett.100.116402 (opens in a new tab)

25. 25.

    Aryasetiawan F. Biermann S. (2009 ). Generalized Hedin equations and GW approximation for quantum many-body systems with spin-dependent interactions. J. Phys. Condens. Matter 21:064232

    Not in our library10.1088/0953-8984/21/6/064232 (opens in a new tab)

26. 26.

    Aryasetiawan F. Gunnarsson O. (1995 ). Electronic structure of NiO in the GW approximation. Phys. Rev. Lett. 74:3221.

    Not in our library10.1103/physrevlett.74.3221 (opens in a new tab)

27. 27.

    Aryasetiawan F. Gunnarsson O. (1998 ). The GW method. Rep. Prog. Phys. 61:237

    Not in our library10.1088/0034-4885/61/3/002 (opens in a new tab)

28. 28.

    Aryasetiawan F. Hedin L. Karlsson K. (1996 ). Multiple plasmon satellites in Na and Al spectral functions from ab initio cumulant expansion. Phys. Rev. Lett. 77, 2268–2271.

    Not in our library10.1103/physrevlett.77.2268 (opens in a new tab)

29. 29.

    Aryasetiawan F. Karlsson K. (1996 ). GW spectral functions of Gd and NiO. Phys. Rev. B 54:5353.

    Not in our library10.1103/physrevb.54.5353 (opens in a new tab)

30. 30.

    Atalla V. Yoon M. Caruso F. Rinke P. Scheffler M. (2013 ). Hybrid density functional theory meets quasiparticle calculations: a consistent electronic structure approach. Phys. Rev. B 88:165122

    Not in our library10.1103/physrevb.88.165122 (opens in a new tab)

31. 31.

    Aulbur W. G. Jönsson L. Wilkins J. W. (2000 ). Quasiparticle calculations in solids, in Solid State Physics, Vol. 54, eds Ehrenreich H. Spaepen F. (San Diego, CA: Academic Press), 1–218.

    Not in our library

32. 32.

    Bacelar M. R. Schöne W.-D. Keyling R. Ekardt W. (2002 ). Lifetime of excited electrons in transition metals. Phys. Rev. B 66:153101

    Not in our library10.1103/physrevb.66.153101 (opens in a new tab)

33. 33.

    Bachelet G. B. Hamann D. R. Schlüter M. (1982 ). Pseudopotentials that work: from H to Pu. Phys. Rev. B 26, 4199–4228.

    Not in our library10.1103/physrevb.26.4199 (opens in a new tab)

34. 34.

    Baerends E. J. Gritsenko O. V. van Meer R. (2013 ). The Kohn Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn Sham orbital energies. Phys. Chem. Chem. Phys. 15, 16408–16425.

    Not in our library10.1039/c3cp52547c (opens in a new tab)

35. 35.

    Bagus P. S. Illas F. Pacchioni G. Parmigiani F. (1999 ). Mechanisms responsible for chemical shifts of core-level binding energies and their relationship to chemical bonding. J. Electron Spectrosc. Relat. Phenom. 100, 215–236.

    Not in our library10.1016/s0368-2048(99)00048-1 (opens in a new tab)

36. 36.

    Bagus P. S. Ilton E. S. Nelin C. J. (2013 ). The interpretation of XPS spectra: insights into materials properties. Surf. Sci. Rep. 68, 273–304.

    Not in our library10.1016/j.surfrep.2013.03.001 (opens in a new tab)

37. 37.

    Baroni S. Giannozzi P. Testa A. (1987 ). Green's-function approach to linear response in solids. Phys. Rev. Lett. 58, 1861–1864.

    Not in our library10.1103/physrevlett.58.1861 (opens in a new tab)

38. 38.

    Baroni S. Gironcoli S. D. Corso A. D. Giannozzi P. (2001 ). Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 73:515

    Not in our library10.1103/revmodphys.73.515 (opens in a new tab)

39. 39.

    Bechstedt F. (2014 ). Many-Body Approach to Electronic Excitations: Concepts and Applications. Springer Series in Solid-State Sciences. Berlin; Heidelberg: Springer.

    Not in our library

40. 40.

    Bechstedt F. Furthmüller J. (2002 ). Do we know the fundamental energy gap of InN? J. Cryst. Growth 246:315

    Not in our library10.1016/s0022-0248(02)01756-6 (opens in a new tab)

41. 41.

    Becke A. (1988 ). Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38:3098.

    Not in our library10.1103/physreva.38.3098 (opens in a new tab)

42. 42.

    Benedict L. X. Shirley E. L. (1999 ). Ab initio calculation of ϵ2(ω) including the electron-hole interaction: application to GaN and CaF2. Phys. Rev. B 59, 5441–5451.

    Not in our library10.1103/physrevb.59.5441 (opens in a new tab)

43. 43.

    Benedict L. X. Shirley E. L. Bohn R. B. (1998a ). Optical absorption of insulators and the electron-hole interaction: an ab initio calculation. Phys. Rev. Lett. 80:4514–4517.

    Not in our library10.1103/physrevlett.80.4514 (opens in a new tab)

44. 44.

    Benedict L. X. Shirley E. L. Bohn R. B. (1998b ). Theory of optical absorption in diamond, Si, Ge, and GaAs. Phys. Rev. B 57, R9385–R9387.

    Not in our library10.1103/physrevb.57.r9385 (opens in a new tab)

45. 45.

    Berger J. A. Reining L. Sottile F. (2010 ). Ab initio calculations of electronic excitations: collapsing spectral sums. Phys. Rev. B 82:041103

    Not in our library10.1103/physrevb.82.041103 (opens in a new tab)

46. 46.

    Berger J. A. Romaniello P. Tandetzky F. Mendoza B. S. Brouder C. Reining L. (2014 ). Solution to the many-body problem in one point. New J. Phys. 16:113025

    Not in our library10.1088/1367-2630/16/11/113025 (opens in a new tab)

47. 47.

    Bernardi M. Palummo M. Grossman J. C. (2012 ). Optoelectronic properties in monolayers of hybridized graphene and hexagonal boron nitride. Phys. Rev. Lett. 108:226805.

    Not in our library10.1103/physrevlett.108.226805 (opens in a new tab)

48. 48.

    Berseneva N. Gulans A. Krasheninnikov A. V. Nieminen R. M. (2013 ). Electronic structure of boron nitride sheets doped with carbon from first-principles calculations. Phys. Rev. B 87:035404

    Not in our library10.1103/physrevb.87.035404 (opens in a new tab)

49. 49.

    Betzinger M. Friedrich C. Blügel S. (2013 ). Precise response functions in all-electron methods: Generalization to nonspherical perturbations and application to NiO. Phys. Rev. B 88:075130

    Not in our library10.1103/physrevb.88.075130 (opens in a new tab)

50. 50.

    Betzinger M. Friedrich C. Görling A. Blügel S. (2012 ). Precise response functions in all-electron methods: application to the optimized-effective-potential approach. Phys. Rev. B 85:245124

    Not in our library10.1103/physrevb.85.245124 (opens in a new tab)

51. 51.

    Betzinger M. Friedrich C. Görling A. Blügel S. (2015 ). Precise all-electron dynamical response functions: application to COHSEX and the RPA correlation energy. Phys. Rev. B 92:245101

    Not in our library10.1103/physrevb.92.245101 (opens in a new tab)

52. 52.

    Bhimanapati G. R. Lin Z. Meunier V. Jung Y. Cha J. Das S.. (2015 ). Recent advances in two-dimensional materials beyond graphene. ACS Nano 9, 11509–11539.

    Not in our library10.1021/acsnano.5b05556 (opens in a new tab)

53. 53.

    Bieder J. Amadon B. (2014 ). Thermodynamics of the α-γ transition in cerium from first principles. Phys. Rev. B 89:195132

    Not in our library10.1103/physrevb.89.195132 (opens in a new tab)

54. 54.

    Biermann S. (2014 ). Dynamical screening effects in correlated electron materials a progress report on combined many-body perturbation and dynamical mean field theory: GW + DMFT. J. Phys. Condens. Matter 26:173202.

    Not in our library10.1088/0953-8984/26/17/173202 (opens in a new tab)

55. 55.

    Biermann S. Aryasetiawan F. Georges A. (2003 ). First-principles approach to the electronic structure of strongly correlated systems: combining the GW approximation and dynamical mean-field theory. Phys. Rev. Lett. 90:086402.

    Not in our library10.1103/physrevlett.90.086402 (opens in a new tab)

56. 56.

    Blase X. Attaccalite C. Olevano V. (2011 ). First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications. Phys. Rev. B 83:115103

    Not in our library10.1103/physrevb.83.115103 (opens in a new tab)

57. 57.

    Blase X. Rubio A. Louie S. G. Cohen M. L. (1995 ). Quasiparticle band structure of bulk hexagonal boron nitride and related systems. Phys. Rev. B 51, 6868–6875.

    Not in our library10.1103/physrevb.51.6868 (opens in a new tab)

58. 58.

    Bloch F. (1929 ). Über die quantenmechanik der elektronen in kristallgittern. Z. Phys. 52, 555–600.

    Not in our library10.1007/bf01339455 (opens in a new tab)

59. 59.

    Blöchl P. E. (1994 ). Projector augmented-wave method. Phys. Rev. B 50, 17953–17979.

    Not in our library10.1103/physrevb.50.17953 (opens in a new tab)

60. 60.

    Blum V. Gehrke R. Hanke F. Havu P. Havu V. Ren X. (2009 ). Ab initio molecular simulations with numeric atom-centered orbitals. Comput. Phys. Commun. 180, 2175–2196.

    Not in our library10.1016/j.cpc.2009.06.022 (opens in a new tab)

61. 61.

    Bobbert P. A. van Haeringen W. (1994 ). Lowest-order vertex-correction contribution to the direct gap of silicon. Phys. Rev. B 49, 10326–10331.

    Not in our library10.1103/physrevb.49.10326 (opens in a new tab)

62. 62.

    Bockstedte M. Marini A. Pankratov O. Rubio A. (2010 ). Many-body effects in the excitation spectrum of a defect in SiC. Phys. Rev. Lett. 105:026401.

    Not in our library10.1103/physrevlett.105.026401 (opens in a new tab)

63. 63.

    Bois J. Körzdörfer T. (2017 ). Size-dependence of nonempirically tuned DFT starting points for G0W0 applied to π-conjugated molecular chains. J. Chem. Theor. Comput. 13, 4962–4971.

    Not in our library10.1021/acs.jctc.7b00557 (opens in a new tab)

64. 64.

    Botti S. Marques M. A. L. (2013 ). Strong renormalization of the electronic band gap due to lattice polarization in the GW formalism. Phys. Rev. Lett. 110:226404.

    Not in our library10.1103/physrevlett.110.226404 (opens in a new tab)

65. 65.

    Bouhassoune M. Schindlmayr A. (2010 ). Electronic structure and effective masses in strained silicon. Phys. Status Solidi C 7, 460–463.

    Not in our library10.1002/pssc.200982470 (opens in a new tab)

66. 66.

    Bredas J.-L. (2014 ). Mind the gap! Mater. Horiz. 1, 17–19.

    Not in our library10.1039/c3mh00098b (opens in a new tab)

67. 67.

    Brivio F. Butler K. T. Walsh A. van Schilfgaarde M. (2014 ). Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers. Phys. Rev. B 89:155204

    Not in our library10.1103/physrevb.89.155204 (opens in a new tab)

68. 68.

    Bruneval F. (2009 ). GW Approximation of the many-body problem and changes in the particle number. Phys. Rev. Lett. 103:176403.

    Not in our library10.1103/physrevlett.103.176403 (opens in a new tab)

69. 69.

    Bruneval F. (2012 ). Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies. J. Chem. Phys. 136:194107.

    Not in our library10.1063/1.4718428 (opens in a new tab)

70. 70.

    Bruneval F. (2016 ). Optimized virtual orbital subspace for faster GW calculations in localized basis. J. Chem. Phys. 145:234110.

    Not in our library10.1063/1.4972003 (opens in a new tab)

71. 71.

    Bruneval F. Gatti M. (2014 ). Quasiparticle self-consistent GW method for the spectral properties of complex materials, in First Principles Approaches to Spectroscopic Properties of Complex Materials, eds Valentin C. D. Botti S. Cococcioni M. (Berlin; Heidelberg: Springer), 99–135.

    Not in our library10.1007/128_2013_460 (opens in a new tab)

72. 72.

    Bruneval F. Gonze X. (2008 ). Accurate GW self-energies in a plane-wave basis using only a few empty states: towards large systems. Phys. Rev. B 78:085125

    Not in our library10.1103/physrevb.78.085125 (opens in a new tab)

73. 73.

    Bruneval F. Hamed S. M. Neaton J. B. (2015 ). A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules. J. Chem. Phys. 142:244101.

    Not in our library10.1063/1.4922489 (opens in a new tab)

74. 74.

    Bruneval F. Marques M. A. L. (2013 ). Benchmarking the starting points of the GW approximation for molecules. J. Chem. Theor. Comput. 9, 324–329.

    Not in our library10.1021/ct300835h (opens in a new tab)

75. 75.

    Bruneval F. Rangel T. Hamed S. M. Shao M. Yang C. Neaton J. B. (2016 ). MOLGW1: many-body perturbation theory software for atoms, molecules, and clusters. Comput. Phys. Commun. 208, 149–161.

    Not in our library10.1016/j.cpc.2016.06.019 (opens in a new tab)

76. 76.

    Bruneval F. Sottile F. Olevano V. Del Sole R. Reining L. (2005 ). Many-body perturbation theory using the density-functional concept: beyond the GW approximation. Phys. Rev. Lett. 94:186402.

    Not in our library10.1103/physrevlett.94.186402 (opens in a new tab)

77. 77.

    Bruneval F. Vast N. Reining L. Izquierdo M. Sirotti F. Barrett N. (2006 ). Exchange and correlation effects in electronic excitations of Cu20. Phys. Rev. Lett. 97:267601

    Not in our library10.1103/physrevlett.97.267601 (opens in a new tab)

78. 78.

    Butcher K. S. A. Tansley T. L. (2005 ). InN, latest development and a review of the band-gap controversy. Superlatt. Microstruct. 38:1

    Not in our library10.1016/j.spmi.2005.03.004 (opens in a new tab)

79. 79.

    Cannuccia E. Marini A. (2011 ). Effect of the quantum zero-point atomic motion on the optical and electronic properties of diamond and trans-polyacetylene. Phys. Rev. Lett. 107:255501.

    Not in our library10.1103/physrevlett.107.255501 (opens in a new tab)

80. 80.

    Caruso F. Atalla V. Ren X. Rubio A. Scheffler M. Rinke P. (2014 ). First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory. Phys. Rev. B 90:085141

    Not in our library10.1103/physrevb.90.085141 (opens in a new tab)

81. 81.

    Caruso F. Dauth M. van Setten M. J. Rinke P. (2016 ). Benchmark of GW approaches for the GW100 test set. J. Chem. Theor. Comput. 12, 5076–5087.

    Not in our library10.1021/acs.jctc.6b00774 (opens in a new tab)

82. 82.

    Caruso F. Giustino F. (2015 ). Spectral fingerprints of electron-plasmon coupling. Phys. Rev. B 92:045123

    Not in our library10.1103/physrevb.92.045123 (opens in a new tab)

83. 83.

    Caruso F. Giustino F. (2016 ). The GW plus cumulant method and plasmonic polarons: application to the homogeneous electron gas. Eur. Phys. J. B 89:238

    Not in our library10.1140/epjb/e2016-70028-4 (opens in a new tab)

84. 84.

    Caruso F. Lambert H. Giustino F. (2015 ). Band structures of plasmonic polarons. Phys. Rev. Lett. 114:146404.

    Not in our library10.1103/physrevlett.114.146404 (opens in a new tab)

85. 85.

    Caruso F. Rinke P. Ren X. Rubio A. Scheffler M. (2013a ). Self-consistent GW: all-electron implementation with localized basis functions. Phys. Rev. B 88:075105

    Not in our library10.1103/physrevb.88.075105 (opens in a new tab)

86. 86.

    Caruso F. Rinke P. Ren X. Scheffler M. Rubio A. (2012a ). Unified description of ground and excited states of finite systems: the self-consistent GW approach. Phys. Rev. B 86:081102(R)

    Not in our library10.1103/physrevb.86.081102 (opens in a new tab)

87. 87.

    Caruso F. Rinke P. Ren X. Scheffler M. Rubio A. (2012b ). Unpublished result from calculations for Ref. PRB 86, 081102. CCSD dipole moment calculated at the aug-cc-pVTZ level using the settings described in SI of PRB 86, 081102.

    Not in our library

88. 88.

    Caruso F. Rohr D. R. Hellgren M. Ren X. Rinke P. Rubio A.. (2013b ). Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory. Phys. Rev. Lett. 110:146403.

    Not in our library10.1103/physrevlett.110.146403 (opens in a new tab)

89. 89.

    Casadei M. Ren X. Rinke P. Rubio A. Scheffler M. (2012 ). Density-functional theory for f-electron systems: the α-γ phase transition in cerium. Phys. Rev. Lett. 109:146402.

    Not in our library10.1103/physrevlett.109.146402 (opens in a new tab)

90. 90.

    Casadei M. Ren X. Rinke P. Rubio A. Scheffler M. (2016 ). Density functional theory study of the α-γ phase transition in cerium: Role of electron correlation and f-orbital localization. Phys. Rev. B 93:075153

    Not in our library10.1103/physrevb.93.075153 (opens in a new tab)

91. 91.

    Casida M. E. (1995a ). Generalization of the optimized-effective-potential model to include electron correlation: a variational derivation of the Sham-Schlüter equation for the exact exchange-correlation potential. Phys. Rev. A 51:2005.

    Not in our library10.1103/physreva.51.2005 (opens in a new tab)

92. 92.

    Casida M. E. (1995b ). Time-dependent density functional response theory for molecules, in Recent Advances in Density Functional Methods, ed Chong D. P. (Singapore: World Scientific), 155–192.

    Not in our library

93. 93.

    Cazzaniga M. (2012 ). GW and beyond approaches to quasiparticle properties in metals. Phys. Rev. B 86:035120

    Not in our library10.1103/physrevb.86.035120 (opens in a new tab)

94. 94.

    Cederbaum L. S. Domcke W. (1974 ). On the vibrational structure in photoelectron spectra by the method of Green's functions. J. Chem. Phys (New York, NY), 60, 2878–2889.

    Not in our library10.1063/1.1681457 (opens in a new tab)

95. 95.

    Cederbaum L. S. Domcke W. (2007 ). Theoretical aspects of ionization potentials and photoelectron spectroscopy: a green's function approach, in Advances in Chemical Physics, eds Prigogine I. Rice S. A. (New York, NY: John Wiley & Sons, Ltd), 205–344.

    Not in our library

96. 96.

    Chantis A. N. van Schilfgaarde M. Kotani T. (2007 ). Quasiparticle self-consistent GW method applied to localized 4f electron systems. Phys. Rev. B 76:165126

    Not in our library10.1103/physrevb.76.165126 (opens in a new tab)

97. 97.

    Cheiwchanchamnangij T. Lambrecht W. R. L. (2011 ). Band structure parameters of wurtzite and zinc-blende GaAs under strain in the GW approximation. Phys. Rev. B 84:035203

    Not in our library10.1103/physrevb.84.035203 (opens in a new tab)

98. 98.

    Cheiwchanchamnangij T. Lambrecht W. R. L. (2012 ). Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS2. Phys. Rev. B 85:205302

    Not in our library10.1103/physrevb.85.205302 (opens in a new tab)

99. 99.

    Chen W. Pasquarello A. (2015a ). Accurate band gaps of extended systems via efficient vertex corrections in GW. Phys. Rev. B 92:041115

    Not in our library10.1103/physrevb.92.041115 (opens in a new tab)

100. 100.

     Chen W. Pasquarello A. (2015b ). First-principles determination of defect energy levels through hybrid density functionals and GW. J. Phys. Condens. Matter 27:133202.

     Not in our library10.1088/0953-8984/27/13/133202 (opens in a new tab)

101. 101.

     Choi S. Kutepov A. Haule K. van Schilfgaarde M. Kotliar G. (2016 ). First-principles treatment of Mott insulators: linearized QSGW+DMFT approach. NPJ Quantum Mat. 1:16001

     Not in our library10.1038/npjquantmats.2016.1 (opens in a new tab)

102. 102.

     Cocchi C. Breuer T. Witte G. Draxl C. (2018 ). Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs. Phys. Chem. Chem. Phys. 20, 29724–29736.

     Not in our library10.1039/c8cp06384b (opens in a new tab)

103. 103.

     Dahlen N. E. Stan A. Leeuwen R. (2006a ). Nonequilibrium Green function theory for excitation and transport in atoms and molecules. J. Phys. Conf. Ser. 35, 324–339.

     Not in our library10.1088/1742-6596/35/1/030 (opens in a new tab)

104. 104.

     Dahlen N. E. van Leeuwen R. von Barth U. (2006b ). Variational energy functionals of the Green function and of the density tested on molecules. Phys. Rev. A 73:012511

     Not in our library10.1103/physreva.73.012511 (opens in a new tab)

105. 105.

     Dauth M. Caruso F. Kümmel S. Rinke P. (2016 ). Piecewise linearity in the GW approximation for accurate quasiparticle energy predictions. Phys. Rev. B 93:121115

     Not in our library10.1103/physrevb.93.121115 (opens in a new tab)

106. 106.

     Debbichi L. Eriksson O. Lebègue S. (2014 ). Electronic structure of two-dimensional transition metal dichalcogenide bilayers from ab initio theory. Phys. Rev. B 89:205311

     Not in our library10.1103/physrevb.89.205311 (opens in a new tab)

107. 107.

     Deisz J. J. Eguiluz A. G. Hanke W. (1993 ). Quasiparticle theory versus density-functional theory at a metal surface. Phys. Rev. Lett. 71, 2793–2796.

     Not in our library10.1103/physrevlett.71.2793 (opens in a new tab)

108. 108.

     Del Ben M. da Jornada F. H. Canning A. Wichmann N. Raman K. Sasanka R. (2019 ). Large-scale GW calculations on pre-exascale HPC systems. Comput. Phys. Commun. 235, 187–195.

     Not in our library10.1016/j.cpc.2018.09.003 (opens in a new tab)

109. 109.

     Del Sole R. Adragna G. Olevano V. Reining L. (2003 ). Long-range behavior and frequency dependence of exchange-correlation kernels in solids. Phys. Rev. B 67:045207

     Not in our library10.1103/physrevb.67.045207 (opens in a new tab)

110. 110.

     Del Sole R. Reining L. Godby R. W. (1994 ). GWΓ approximation for electron self-energies in semiconductors and insulators. Phys. Rev. B 49:8024.

     Not in our library10.1103/physrevb.49.8024 (opens in a new tab)

111. 111.

     Delaney K. García-González P. Rubio A. Rinke P. Godby R. W. (2004 ). Comment on “band-gap problem in semiconductors revisited: effects of core states and many-body self-consistency”. Phys. Rev. Lett. 93:249701.

     Not in our library10.1103/physrevlett.93.249701 (opens in a new tab)

112. 112.

     Deslippe J. Samsonidze G. Strubbe D. A. Jain M. Cohen M. L. Louie S. G. (2012 ). BerkeleyGW: a massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures. Comput. Phys. Commun. 183, 1269–1289.

     Not in our library10.1016/j.cpc.2011.12.006 (opens in a new tab)

113. 113.

     Devaux N. Casula M. Decremps F. Sorella S. (2015 ). Electronic origin of the volume collapse in cerium. Phys. Rev. B 91:081101

     Not in our library10.1103/physrevb.91.081101 (opens in a new tab)

114. 114.

     Dori N. Menon M. Kilian L. Sokolowski M. Kronik L. Umbach E. (2006 ). Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: experiment and theory. Phys. Rev. B 73:195208

     Not in our library10.1103/physrevb.73.195208 (opens in a new tab)

115. 115.

     Dose V. (1985 ). Momentum-resolved inverse photoemission. Surf. Sci. Rep. 5:337

     Not in our library10.1016/0167-5729(85)90006-8 (opens in a new tab)

116. 116.

     Drissi L. Ramadan F. (2015a ). Excitonic effects in GeC hybrid: many-body Green's function calculations. Physica E 74, 377–381.

     Not in our library10.1016/j.physe.2015.07.030 (opens in a new tab)

117. 117.

     Drissi L. Ramadan F. (2015b ). Many body effects study of electronic and optical properties of silicene graphene hybrid. Physica E 68, 38–41.

     Not in our library10.1016/j.physe.2014.12.009 (opens in a new tab)

118. 118.

     Drüppel M. Deilmann T. Noky J. Marauhn P. Krüger P. Rohlfing M. (2018 ). Electronic excitations in transition metal dichalcogenide monolayers from an LDA+GdW approach. Phys. Rev. B 98:155433

     Not in our library10.1103/physrevb.98.155433 (opens in a new tab)

119. 119.

     Duchemin I. Jacquemin D. Blase X. (2016 ). Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach. J. Chem. Phys. 144:164106.

     Not in our library10.1063/1.4946778 (opens in a new tab)

120. 120.

     Dunning T. H. (1989 ). Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90, 1007–1023.

     Not in our library10.1063/1.456153 (opens in a new tab)

121. 121.

     Dvorak M. Chen X.-J. Wu Z. (2014 ). Quasiparticle energies and excitonic effects in dense solid hydrogen near metallization. Phys. Rev. B 90:035103

     Not in our library10.1103/physrevb.90.035103 (opens in a new tab)

122. 122.

     Dvorak M. Golze D. Rinke P. (2018 ). A quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with GW/BSE. arXiv:1810.12005.

     Not in our library

123. 123.

     Dvorak M. Rinke P. (2019 ). Dynamical configuration interaction: quantum embedding that combines wave functions and Green's functions. Phys. Rev. B 99:115134

     Not in our library10.1103/physrevb.99.115134 (opens in a new tab)

124. 124.

     Dvorak M. Wu Z. (2015 ). Tunable many-body interactions in semiconducting graphene: giant excitonic effect and strong optical absorption. Phys. Rev. B 92:035422

     Not in our library10.1103/physrevb.92.035422 (opens in a new tab)

125. 125.

     Dyson F. J. (1949a ). The radiation theories of tomonaga, tchwinger, and feynman. Phys. Rev. 75:486

     Not in our library10.1103/physrev.75.486 (opens in a new tab)

126. 126.

     Dyson F. J. (1949b ). The S matrix in quantum electrodynamics. Phys. Rev. 75:1736

     Not in our library10.1103/physrev.75.1736 (opens in a new tab)

127. 127.

     Egelhoff W. F. (1987 ). Core-level binding-energy shifts at surfaces and in solids. Surf. Sci. Rep. 6, 253–415.

     Not in our library10.1016/0167-5729(87)90007-0 (opens in a new tab)

128. 128.

     Egger D. A. Weissman S. Refaely-Abramson S. Sharifzadeh S. Dauth M. Baer R.. (2014 ). Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally tuned range-separated hybrid functional. J. Chem. Theor. Comput. 10, 1934–1952.

     Not in our library10.1021/ct400956h (opens in a new tab)

129. 129.

     Engel G. E. Farid B. (1993 ). Generalized plasmon-pole model and plasmon band structures of crystals. Phys. Rev. B 47, 15931–15934.

     Not in our library10.1103/physrevb.47.15931 (opens in a new tab)

130. 130.

     Enkovaara J. Rostgaard C. Mortensen J. J. Chen J. Dułak M. Ferrighi L.. (2010 ). Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. J. Phys. Condens. Matter 22:253202.

     Not in our library10.1088/0953-8984/22/25/253202 (opens in a new tab)

131. 131.

     Erhart P. Schleife A. Sadigh B. Åberg D. (2014 ). Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI2 from many-body perturbation theory. Phys. Rev. B 89:075132

     Not in our library10.1103/physrevb.89.075132 (opens in a new tab)

132. 132.

     Ernzerhof M. Scuseria G. E. (1999 ). Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional. J. Chem. Phys. 110:5029

     Not in our library10.1063/1.478401 (opens in a new tab)

133. 133.

     Eshuis H. Bates J. E. Furche F. (2012 ). Electron correlation methods based on the random phase approximation. Theor. Chem. Acc. 131:1084

     Not in our library10.1007/s00214-011-1084-8 (opens in a new tab)

134. 134.

     Espejo C. Rangel T. Romero A. H. X. Rignanese G.-M. (2013 ). Band structure tunability in MoS2 under interlayer compression: A DFT and GW study. Phys. Rev. B 87:245114

     Not in our library10.1103/physrevb.87.245114 (opens in a new tab)

135. 135.

     Faber C. Attaccalite C. Olevano V. Runge E. Blase X. (2011 ). First-principles GW calculations for DNA and RNA nucleobases. Phys. Rev. B 83:115123

     Not in our library10.1103/physrevb.83.115123 (opens in a new tab)

136. 136.

     Faber C. Boulanger P. Attaccalite C. Duchemin I. Blase X. (2014 ). Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms. Philos. Trans. R. Soc. A 372:20130271.

     Not in our library10.1098/rsta.2013.0271 (opens in a new tab)

137. 137.

     Faber C. Duchemin I. Deutsch T. Blase X. (2012 ). Many-body Green's function study of coumarins for dye-sensitized solar cells. Phys. Rev. B 86:155315

     Not in our library10.1103/physrevb.86.155315 (opens in a new tab)

138. 138.

     Fakhrabad D. V. Shahtahmasebi N. Ashhadi M. (2015 ). Optical excitations and quasiparticle energies in the AlN monolayer honeycomb structure. Superlatt. Microstruct. 79, 38–44.

     Not in our library10.1016/j.spmi.2014.12.012 (opens in a new tab)

139. 139.

     Fakhrabad D. V. Shahtamasebi N. Ashhadi M. (2014 ). Quasiparticle energies and optical excitations in the GaAs monolayer. Physica E 59, 107–109.

     Not in our library10.1016/j.physe.2013.12.019 (opens in a new tab)

140. 140.

     Faleev S. V. van Schilfgaarde M. Kotani T. (2004 ). All-electron self-consistent GW approximation: application to Si, MnO, and NiO. Phys. Rev. Lett. 93:126406.

     Not in our library10.1103/physrevlett.93.126406 (opens in a new tab)

141. 141.

     Ferreira F. Ribeiro R. M. (2017 ). Improvements in the GW and Bethe-Salpeter-equation calculations on phosphorene. Phys. Rev. B 96:115431

     Not in our library10.1103/physrevb.96.115431 (opens in a new tab)

142. 142.

     Ferri N. DiStasio R. A. Ambrosetti A. Car R. Tkatchenko A. (2015 ). Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional. Phys. Rev. Lett. 114:176802.

     Not in our library10.1103/physrevlett.114.176802 (opens in a new tab)

143. 143.

     Fetter A. L. Walecka J. D. (1971 ). Quantum Theory of Many-Particle Systems. New York, NY: Courier Dover Publications.

     Not in our library

144. 144.

     Filip M. R. Verdi C. Giustino F. (2015 ). GW band structures and carrier effective masses of CH3NH3PbI3 and hypothetical perovskites of the type APbI3: A = NH4, PH4, AsH4, and SbH4. J. Phys. Chem. C 119, 25209–25219.

     Not in our library10.1021/acs.jpcc.5b07891 (opens in a new tab)

145. 145.

     Fleszar A. Hanke W. (2005 ). Electronic structure of IIB-VI semiconductors in the GW approximation. Phys. Rev. B 71:045207

     Not in our library10.1103/physrevb.71.045207 (opens in a new tab)

146. 146.

     Foerster D. Koval P. Sánchez-Portal D. (2011 ). An O(N3) implementation of Hedin's GW approximation for molecules. J. Chem. Phys. 135:074105.

     Not in our library10.1063/1.3624731 (opens in a new tab)

147. 147.

     Fonari A. Sutton C. Brédas J.-L. Coropceanu V. (2014 ). Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals. Phys. Rev. B 90:165205

     Not in our library10.1103/physrevb.90.165205 (opens in a new tab)

148. 148.

     Fratesi G. Brivio G. P. Rinke P. Godby R. (2003 ). Image resonance in the many-body density of states at a metal surface. Phys. Rev. B 68:195404

     Not in our library10.1103/physrevb.68.195404 (opens in a new tab)

149. 149.

     Freysoldt C. Eggert P. Rinke P. Schindlmayr A. Godby R. W. Scheffler M. (2007 ). Dielectric anisotropy in the GW space-time method. Comput. Phys. Commun. 176:1

     Not in our library10.1016/j.cpc.2006.07.018 (opens in a new tab)

150. 150.

     Freysoldt C. Eggert P. Rinke P. Schindlmayr A. Scheffler M. (2008 ). Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach. Phys. Rev. B 77:235428

     Not in our library10.1103/physrevb.77.235428 (opens in a new tab)

151. 151.

     Freysoldt C. Rinke P. Scheffler M. (2009 ). Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films. Phys. Rev. Lett. 103:056803.

     Not in our library10.1103/physrevlett.103.056803 (opens in a new tab)

152. 152.

     Friedrich C. Betzinger M. Schlipf M. Blügel S. Schindlmayr A. (2012 ). Hybrid functionals and GW approximation in the FLAPW method. J. Phys. Condens. Matter 24:293201.

     Not in our library10.1088/0953-8984/24/29/293201 (opens in a new tab)

153. 153.

     Friedrich C. Blügel S. Schindlmayr A. (2010 ). Efficient implementation of the GW approximation within the all-electron FLAPW method. Phys. Rev. B 81:125102

     Not in our library10.1103/physrevb.81.125102 (opens in a new tab)

154. 154.

     Friedrich C. Müller M. C. Blügel S. (2011 ). Band convergence and linearization error correction of all-electron GW calculations: the extreme case of zinc oxide. Phys. Rev. B 83:081101

     Not in our library10.1103/physrevb.83.081101 (opens in a new tab)

155. 155.

     Friedrich C. Schindlmayr A. Blügel S. Kotani T. (2006 ). Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method. Phys. Rev. B 74:045104

     Not in our library10.1103/physrevb.74.045104 (opens in a new tab)

156. 156.

     Fuchs F. Furthmüller J. Bechstedt F. Shishkin M. Kresse G. (2007 ). Quasiparticle band structure based on a generalized Kohn-Sham scheme. Phys. Rev. B 76:115109

     Not in our library10.1103/physrevb.76.115109 (opens in a new tab)

157. 157.

     Fuchs M. Scheffler M. (1999 ). Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Comput. Phys. Commun. 119:67

     Not in our library10.1016/s0010-4655(98)00201-x (opens in a new tab)

158. 158.

     Fuggle J. C. Inglesfield J. E. (eds.). (1992 ). Unoccupied Electronic States. Berlin: Springer-Verlag.

     Not in our library

159. 159.

     Furthmüller J. Hahn P. H. Fuchs F. Bechstedt F. (2005 ). Band structures and optical spectra of InN polymorphs: Influence of quasiparticle and excitonic effects. Phys. Rev. B 72:205106

     Not in our library10.1103/physrevb.72.205106 (opens in a new tab)

160. 160.

     Galitskii V. Migdal A. (1958 ). Application of quantum field theory methods to the many body problem. Sov. Phys. JETP 7:96.

     Not in our library

161. 161.

     Gallandi L. Körzdörfer T. (2015 ). Long-range corrected DFT meets GW: vibrationally resolved photoelectron spectra from first principles. J. Chem. Theor. Comput. 11, 5391–5400.

     Not in our library10.1021/acs.jctc.5b00820 (opens in a new tab)

162. 162.

     Gallandi L. Marom N. Rinke P. Körzdörfer T. (2016 ). Accurate ionization potentials and electron affinities of acceptor molecules II: non-empirically tuned long-range corrected hybrid functionals. J. Chem. Theor. Comput. 12, 605–614.

     Not in our library10.1021/acs.jctc.5b00873 (opens in a new tab)

163. 163.

     Ganesan V. D. S. Linghu J. Zhang C. Feng Y. P. Shen L. (2016 ). Heterostructures of phosphorene and transition metal dichalcogenides for excitonic solar cells: a first-principles study. Appl. Phys. Lett. 108:122105

     Not in our library10.1063/1.4944642 (opens in a new tab)

164. 164.

     Gao W. Xia W. Gao X. Zhang P. (2016 ). Speeding up GW calculations to meet the challenge of large scale quasiparticle predictions. Sci. Rep. 6:36849.

     Not in our library10.1038/srep36849 (opens in a new tab)

165. 165.

     García A. Verstraete M. J. Pouillon Y. Junquera J. (2018 ). The PSML format and library for norm-conserving pseudopotential data curation and interoperability. Comput. Phys. Commun. 227, 51–71.

     Not in our library10.1016/j.cpc.2018.02.011 (opens in a new tab)

166. 166.

     García-González P. Godby R. W. (2002 ). Many-body GW calculations of ground-state properties: quasi-2D electron systems and van der Waals forces. Phys. Rev. Lett. 88:056406.

     Not in our library10.1103/physrevlett.88.056406 (opens in a new tab)

167. 167.

     García-González P. P. Godby R. W. (2001 ). Self-consistent calculation of total energies of the electron gas using many-body perturbation theory. Phys. Rev. B 63:075112

     Not in our library10.1103/physrevb.63.075112 (opens in a new tab)

168. 168.

     García-Lastra J. M. Rostgaard C. Rubio A. Thygesen K. S. (2009 ). Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces. Phys. Rev. B 80:245427

     Not in our library10.1103/physrevb.80.245427 (opens in a new tab)

169. 169.

     Gatti M. Bruneval F. Olevano V. Reining L. (2007 ). Understanding correlations in vanadium dioxide from first principles. Phys. Rev. Lett. 99:266402.

     Not in our library10.1103/physrevlett.99.266402 (opens in a new tab)

170. 170.

     Gatti M. Guzzo M. (2013 ). Dynamical screening in correlated metals: spectral properties of SrVO3 in the GW approximation and beyond. Phys. Rev. B 87:155147

     Not in our library10.1103/physrevb.87.155147 (opens in a new tab)

171. 171.

     Gatti M. Panaccione G. Reining L. (2015 ). Effects of low-energy excitations on spectral properties at higher binding energy: the metal-insulator transition of VO2. Phys. Rev. Lett. 114:116402

     Not in our library10.1103/physrevlett.114.116402 (opens in a new tab)

172. 172.

     Geim A. K. Novoselov K. S. (2007 ). The rise of graphene. Nat. Mater. 6, 183–191.

     Not in our library10.1038/nmat1849 (opens in a new tab)

173. 173.

     Georges A. Kotliar G. (1992 ). Hubbard model in infinite dimensions. Phys. Rev. B 45, 6479–6483.

     Not in our library10.1103/physrevb.45.6479 (opens in a new tab)

174. 174.

     Gerosa M. Bottani C. E. Valentin C. D. Onida G. Pacchioni G. (2018a ). Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments. J. Phys. Condens. Matter 30:044003.

     Not in our library10.1088/1361-648x/aa9725 (opens in a new tab)

175. 175.

     Gerosa M. Gygi F. Govoni M. Galli G. (2018b ). The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers. Nat. Mater. 17, 1122–1127.

     Not in our library10.1038/s41563-018-0192-4 (opens in a new tab)

176. 176.

     Giantomassi M. Stankovski M. Shaltaf R. Grüning M. Bruneval F. Rinke P. (2011 ). Electronic Properties of Interfaces and Defects from Many-Body Perturbation Theory: Recent Developments and Applications. Weinheim: John Wiley & Sons, Ltd., 33–60.

     Not in our library

177. 177.

     Giorgi G. Palummo M. Chiodo L. Yamashita K. (2011 ). Excitons at the (001) surface of anatase: Spatial behavior and optical signatures. Phys. Rev. B 84:073404

     Not in our library10.1103/physrevb.84.073404 (opens in a new tab)

178. 178.

     Giovannantonio M. D. Urgel J. I. Beser U. Yakutovich A. V. Wilhelm J. Pignedoli C. A.. (2018 ). On-surface synthesis of indenofluorene polymers by oxidative five-membered ring formation. J. Am. Chem. Soc. 140, 3532–3536.

     Not in our library10.1021/jacs.8b00587 (opens in a new tab)

179. 179.

     Giustino F. Cohen M. L. Louie S. G. (2010a ). GW method with the self-consistent Sternheimer equation. Phys. Rev. B 81:115105

     Not in our library10.1103/physrevb.81.115105 (opens in a new tab)

180. 180.

     Giustino F. Louie S. G. Cohen M. L. (2010b ). Electron-phonon renormalization of the direct band gap of diamond. Phys. Rev. Lett. 105:265501.

     Not in our library10.1103/physrevlett.105.265501 (opens in a new tab)

181. 181.

     Godby R. W. Needs R. J. (1989 ). Metal-insulator transition in Kohn-Sham theory and quasiparticle theory. Phys. Rev. Lett. 62, 1169–1172.

     Not in our library10.1103/physrevlett.62.1169 (opens in a new tab)

182. 182.

     Godby R. W. Schlüter M. Sham L. J. (1986 ). Accurate exchange-correlation potential for silicon and its discontinuity on addition of an electron. Phys. Rev. Lett. 56, 2415–2418.

     Not in our library10.1103/physrevlett.56.2415 (opens in a new tab)

183. 183.

     Godby R. W. Schlüter M. Sham L. J. (1987a ). Quasiparticle energies in GaAs and AlAs. Phys. Rev. B 35, 4170–4171.

     Not in our library10.1103/physrevb.35.4170 (opens in a new tab)

184. 184.

     Godby R. W. Schlüter M. Sham L. J. (1987b ). Trends in self-energy operators and their corresponding exchange-correlation potentials. Phys. Rev. B 36, 6497–6500.

     Not in our library10.1103/physrevb.36.6497 (opens in a new tab)

185. 185.

     Godby R. W. Schlüter M. Sham L. J. (1988 ). Self-energy operators and exchange-correlation potentials in semiconductors. Phys. Rev. B 37:10159.

     Not in our library10.1103/physrevb.37.10159 (opens in a new tab)

186. 186.

     Goedecker S. Teter M. Hutter J. (1996 ). Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 54, 1703–1710.

     Not in our library10.1103/physrevb.54.1703 (opens in a new tab)

187. 187.

     Golze D. Wilhelm J. van Setten M. J. Rinke P. (2018 ). Core-level binding energies from GW: an efficient full-frequency approach within a localized basis. J. Chem. Theor. Comput. 14, 4856–4869.

     Not in our library10.1021/acs.jctc.8b00458 (opens in a new tab)

188. 188.

     Gonze X. (1995 ). Adiabatic density-functional perturbation theory. Phys. Rev. A 52, 1096–1114.

     Not in our library10.1103/physreva.52.1096 (opens in a new tab)

189. 189.

     Gonze X. (1997 ). First-principles responses of solids to atomic displacements and homogeneous electric fields: implementation of a conjugate-gradient algorithm. Phys. Rev. B 55, 10337–10354.

     Not in our library10.1103/physrevb.55.10337 (opens in a new tab)

190. 190.

     Gonze X. Amadon B. Anglade P.-M. Beuken J.-M. Bottin F. Boulanger P. (2009 ). ABINIT: first-principles approach to material and nanosystem properties. Comput. Phys. Commun. 180, 2582–2615.

     Not in our library10.1016/j.cpc.2009.07.007 (opens in a new tab)

191. 191.

     Gonze X. Käckell P. Scheffler M. (1990 ). Ghost states for separable, norm-conserving, ab initio pseudopotentials. Phys. Rev. B 41, 12264–12267.

     Not in our library10.1103/physrevb.41.12264 (opens in a new tab)

192. 192.

     Govoni M. Galli G. (2015 ). Large Scale GW Calculations. J. Chem. Theor. Comput. 11, 2680–2696.

     Not in our library10.1021/ct500958p (opens in a new tab)

193. 193.

     Govoni M. Galli G. (2018 ). GW100: comparison of methods and accuracy of results obtained with the WEST code. J. Chem. Theory Comput. 14, 1895–1909.

     Not in our library10.1021/acs.jctc.7b00952 (opens in a new tab)

194. 194.

     Gross E. K. U. Runge E. Heinonen O. (1991 ). Many-Particle Theory. New York, NY: Adam Hilger.

     Not in our library

195. 195.

     Grossman J. C. Rohlfing M. Mitas L. Louie S. G. Cohen M. L. (2001 ). High accuracy many-body calculational approaches for excitations in molecules. Phys. Rev. Lett. 86, 472–475.

     Not in our library10.1103/physrevlett.86.472 (opens in a new tab)

196. 196.

     Grumet M. Liu P. Kaltak M. Klimeŝ J. Kresse G. (2018 ). Beyond the quasiparticle approximation: fully self-consistent GW calculations. Phys. Rev. B 98:155143

     Not in our library10.1103/physrevb.98.155143 (opens in a new tab)

197. 197.

     Grüneis A. Kresse G. Hinuma Y. Oba F. (2014 ). Ionization potentials of solids: the importance of vertex corrections. Phys. Rev. Lett. 112:096401.

     Not in our library10.1103/physrevlett.112.096401 (opens in a new tab)

198. 198.

     Grüning M. Shaltaf R. Rignanese G.-M. (2010 ). Quasiparticle calculations of the electronic properties of ZrO2 and HfO2 polymorphs and their interface with Si. Phys. Rev. B 81:035330

     Not in our library10.1103/physrevb.81.035330 (opens in a new tab)

199. 199.

     Gulans A. Kontur S. Meisenbichler C. Nabok D. Pavone P. Rigamonti S.. (2014 ). exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory. J. Phys. Condens. Matter 26:363202.

     Not in our library10.1088/0953-8984/26/36/363202 (opens in a new tab)

200. 200.

     Gumhalter B. Kovač V. Caruso F. Lambert H. Giustino F. (2016 ). On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: the paradigm of Si valence bands. Phys. Rev. B 94:035103

     Not in our library10.1103/physrevb.94.035103 (opens in a new tab)

201. 201.

     Gunnarsson O. Rohringer G. Schäfer T. Sangiovanni G. Toschi A. (2017 ). Breakdown of traditional many-body theories for correlated electrons. Phys. Rev. Lett. 119:056402.

     Not in our library10.1103/physrevlett.119.056402 (opens in a new tab)

202. 202.

     Guzzo M. Kas J. J. Sponza L. Giorgetti C. Sottile F. Pierucci D. (2014 ). Multiple satellites in materials with complex plasmon spectra: From graphite to graphene. Phys. Rev. B 89:085425

     Not in our library10.1103/physrevb.89.085425 (opens in a new tab)

203. 203.

     Guzzo M. Lani G. Sottile F. Romaniello P. Gatti M. Kas J. J.. (2011 ). Valence electron photoemission spectrum of semiconductors: Ab Initio description of multiple satellites. Phys. Rev. Lett. 107:166401.

     Not in our library10.1103/physrevlett.107.166401 (opens in a new tab)

204. 204.

     GW100 (2018 ). Available online at: https://gw100.wordpress.com

     Not in our library

205. 205.

     Haastrup S. Strange M. Pandey M. Deilmann T. Schmidt P. S. Hinsche N. F. (2018 ). The computational 2D materials database: high-throughput modeling and discovery of atomically thin crystals. 2D Mater. 5:042002

     Not in our library10.1088/2053-1583/aacfc1 (opens in a new tab)

206. 206.

     Hadipour H. Jafari S. A. (2015 ). The importance of electron correlation in graphene and hydrogenated graphene. Eur. Phys. J. B 88:270

     Not in our library10.1140/epjb/e2015-60454-1 (opens in a new tab)

207. 207.

     Hahn P. H. Schmidt W. G. Bechstedt F. (2001 ). Bulk excitonic effects in surface optical spectra. Phys. Rev. Lett. 88:016402.

     Not in our library10.1103/physrevlett.88.016402 (opens in a new tab)

208. 208.

     Hamann D. R. Schlüter M. Chiang C. (1979 ). Norm-conserving pseudopotentials. Phys. Rev. Lett. 43, 1494–1497.

     Not in our library10.1103/physrevlett.43.1494 (opens in a new tab)

209. 209.

     Hanke W. Sham L. J. (1975 ). Local-field and excitonic effects in the optical spectrum of a covalent crystal. Phys. Rev. B 12:4501–4511.

     Not in our library10.1103/physrevb.12.4501 (opens in a new tab)

210. 210.

     Hanke W. Sham L. J. (1979 ). Many-particle effects in the optical excitations of a semiconductor. Phys. Rev. Lett. 43, 387–390.

     Not in our library10.1103/physrevlett.43.387 (opens in a new tab)

211. 211.

     Hanke W. Sham L. J. (1980 ). Many-particle effects in the optical spectrum of a semiconductor. Phys. Rev. B 21, 4656–4673.

     Not in our library10.1103/physrevb.21.4656 (opens in a new tab)

212. 212.

     Hautier G. Miglio A. Ceder G. Rignanese G.-M.X. (2013 ). Identification and design principles of low hole effective mass p-type transparent conducting oxides. Nat. Commun. 4:2292.

     Not in our library10.1038/ncomms3292 (opens in a new tab)

213. 213.

     Havu V. Blum V. Havu P. Scheffler M. (2009 ). Efficient integration for all-electron electronic structure calculation using numeric basis functions. J. Comput. Phys. 228, 8367–8379.

     Not in our library10.1016/j.jcp.2009.08.008 (opens in a new tab)

214. 214.

     Hedin L. (1965 ). New method for calculating the one-particle green's function with application to the electron-gas problem. Phys. Rev. 139:A796

     Not in our library10.1103/physrev.139.a796 (opens in a new tab)

215. 215.

     Hedin L. (1999 ). On correlation effects in electron spectroscopies and the GW approximation. J. Phys. Condens. Matter 11:R489

     Not in our library10.1088/0953-8984/11/42/201 (opens in a new tab)

216. 216.

     Hedin L. Lee J. (2002 ). Sudden approximation in photoemission and beyond. J. Electron Spectrosc. Relat. Phenom. 124, 289–315.

     Not in our library10.1016/s0368-2048(02)00060-9 (opens in a new tab)

217. 217.

     Hedin L. Lundqvist S. (1970 ). Effects of electron-electron and electron-phonon interactions on the one-electron states of solids, in Solid State Physics, Vol. 23, eds Ehrenreich H. Seitz F. Turnbull D. (New York, NY: Academic Press), 1–181.

     Not in our library

218. 218.

     Hedström M. Schindlmayr A. Scheffler M. (2002 ). Quasiparticle calculations for point defects on semiconductor surfaces. Phys. Status Solidi 234:346

     Not in our library10.1002/1521-3951(200211)234:1<346::aid-pssb346>3.0.co;2-j (opens in a new tab)

219. 219.

     Hedström M. Schindlmayr A. Schwarz G. Scheffler M. (2006 ). Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110). Phys. Rev. Lett. 97:226401.

     Not in our library10.1103/physrevlett.97.226401 (opens in a new tab)

220. 220.

     Held K. Taranto C. Rohringer G. Toschi A. (2011 ). Hedin equations, GW, GW+DMFT, and all that. arXiv:1109.3972.

     Not in our library

221. 221.

     Helgaker T. Klopper W. Koch H. Noga J. (1997 ). Basis-set convergence of correlated calculations on water. J. Chem. Phys. 106, 9639–9646.

     Not in our library10.1063/1.473863 (opens in a new tab)

222. 222.

     Hellgren M. Caruso F. Rohr D. R. Ren X. Rubio A. Scheffler M. (2015 ). Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation. Phys. Rev. B 91:165110

     Not in our library10.1103/physrevb.91.165110 (opens in a new tab)

223. 223.

     Hellgren M. von Barth U. (2007 ). Correlation potential in density functional theory at the GWA level: Spherical atoms. Phys. Rev. B 76:075107

     Not in our library10.1103/physrevb.76.075107 (opens in a new tab)

224. 224.

     Hesselmann A. Görling A. (2010 ). Random phase approximation correlation energies with exact Kohn Sham exchange. Mol. Phys. 108:359

     Not in our library10.1080/00268970903476662 (opens in a new tab)

225. 225.

     Himpsel F. J. (1983 ). Angle-Resolved Measurements of the Photoemission of Electrons in the Study of Solids. Adv. Phys. 32:1

     Not in our library10.1080/00018738300101521 (opens in a new tab)

226. 226.

     Hirayama M. Miyake T. Imada M. Biermann S. (2017 ). Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory. Phys. Rev. B 96:075102

     Not in our library10.1103/physrevb.96.075102 (opens in a new tab)

227. 227.

     Hogan C. Palummo M. Gierschner J. Rubio A. (2013 ). Correlation effects in the optical spectra of porphyrin oligomer chains: Exciton confinement and length dependence. J. Chem. Phys. 138:024312.

     Not in our library10.1063/1.4773582 (opens in a new tab)

228. 228.

     Hohenberg P. Kohn W. (1964 ). Inhomogeneous electron gas. Phys. Rev. 136:B864

     Not in our library10.1103/physrev.136.b864 (opens in a new tab)

229. 229.

     Holm B. (1999 ). Total energies from GW calculations. Phys. Rev. Lett. 83, 788–791.

     Not in our library10.1103/physrevlett.83.788 (opens in a new tab)

230. 230.

     Holm B. Aryasetiawan F. (2000 ). Total energy from the Galitskii-Migdal formula using realistic spectral functions. Phys. Rev. B 62, 4858–4865.

     Not in our library10.1103/physrevb.62.4858 (opens in a new tab)

231. 231.

     Holm B. von Barth U. (1998 ). Fully self-consistent GW self-energy of the electron gas. Phys. Rev. B 57:2108

     Not in our library10.1103/physrevb.57.2108 (opens in a new tab)

232. 232.

     Hora R. Scheffler M. (1984 ). Angle-resolved photoemission and the electronic structure of Pd(111). Phys. Rev. B 29:692

     Not in our library10.1103/physrevb.29.692 (opens in a new tab)

233. 233.

     Huang S. Kang W. Yang L. (2013 ). Electronic structure and quasiparticle bandgap of silicene structures. Appl. Phys. Lett. 102:133106

     Not in our library10.1063/1.4801309 (opens in a new tab)

234. 234.

     Hubbard J. (1963 ). Electron correlations in narrow energy bands. Proc. R. Soc. Lond. A Math. Phys. Eng. Sci. 276, 238–257.

     Not in our library10.1098/rspa.1963.0204 (opens in a new tab)

235. 235.

     Hübener H. Pérez-Osorio M. A. Ordejón P. Giustino F. (2012a ). Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets. Phys. Rev. B 85:245125

     Not in our library10.1103/physrevb.85.245125 (opens in a new tab)

236. 236.

     Hübener H. Pérez-Osorio M. A. Ordejón P. Giustino F. (2012b ). Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems. Eur. Phys. J. B 85:321

     Not in our library10.1140/epjb/e2012-30106-3 (opens in a new tab)

237. 237.

     Hüser F. Olsen T. Thygesen K. S. (2013a ). How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2. Phys. Rev. B 88:245309

     Not in our library10.1103/physrevb.88.245309 (opens in a new tab)

238. 238.

     Hüser F. Olsen T. Thygesen K. S. (2013b ). Quasiparticle GW calculations for solids, molecules, and two-dimensional materials. Phys. Rev. B 87:235132

     Not in our library10.1103/physrevb.87.235132 (opens in a new tab)

239. 239.

     Hybertsen M. S. Louie S. G. (1985 ). First-principles theory of quasiparticles: calculation of band gaps in semiconductors and insulators. Phys. Rev. Lett. 55, 1418–1421.

     Not in our library10.1103/physrevlett.55.1418 (opens in a new tab)

240. 240.

     Hybertsen M. S. Louie S. G. (1986 ). Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies. Phys. Rev. B 34:5390.

     Not in our library10.1103/physrevb.34.5390 (opens in a new tab)

241. 241.

     Ismail-Beigi S. (2006 ). Truncation of periodic image interactions for confined systems. Phys. Rev. B 73:233103

     Not in our library10.1103/physrevb.73.233103 (opens in a new tab)

242. 242.

     Isseroff L. Y. Carter E. A. (2012 ). Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu2O. Phys. Rev. B 85:235142

     Not in our library10.1103/physrevb.85.235142 (opens in a new tab)

243. 243.

     Jacquemin D. Duchemin I. Blase X. (2015 ). Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set. J. Chem. Theor. Comput. 11, 3290–3304.

     Not in our library10.1021/acs.jctc.5b00304 (opens in a new tab)

244. 244.

     Jain M. Chelikowsky J. R. Louie S. G. (2011 ). Quasiparticle excitations and charge transition levels of oxygen vacancies in Hafnia. Phys. Rev. Lett. 107:216803.

     Not in our library10.1103/physrevlett.107.216803 (opens in a new tab)

245. 245.

     Jain M. Deslippe J. Samsonidze G. Cohen M. L. Chelikowsky J. R. Louie S. G. (2014 ). Improved quasiparticle wave functions and mean field for G0W0 calculations: initialization with the COHSEX operator. Phys. Rev. B 90:115148

     Not in our library10.1103/physrevb.90.115148 (opens in a new tab)

246. 246.

     Jiang H. (2018 ). Revisiting the GW approach to d- and f-electron oxides. Phys. Rev. B 97:245132

     Not in our library10.1103/physrevb.97.245132 (opens in a new tab)

247. 247.

     Jiang H. Blaha P. (2016 ). GW with linearized augmented plane waves extended by high-energy local orbitals. Phys. Rev. B 93:115203

     Not in our library10.1103/physrevb.93.115203 (opens in a new tab)

248. 248.

     Jiang H. Gómez-Abal R. Rinke P. Scheffler M. (2009 ). Localized and itinerant states in lanthanide oxides united by GW@LDA+U. Phys. Rev. Lett. 102:126403.

     Not in our library10.1103/physrevlett.102.126403 (opens in a new tab)

249. 249.

     Jiang H. Gómez-Abal R. I. Li X.-Z. Meisenbichler C. Ambrosch-Draxl C. Scheffler M. (2013 ). FHI-gap: a code based on the all-electron augmented plane wave method. Comput. Phys. Commun. 184, 348–366.

     Not in our library10.1016/j.cpc.2012.09.018 (opens in a new tab)

250. 250.

     Jiang H. Gomez-Abal R. I. Rinke P. Scheffler M. (2010a ). Electronic band structure of zirconia and hafnia polymorphs from the GW perspective. Phys. Rev. B 81:085119

     Not in our library10.1103/physrevb.81.085119 (opens in a new tab)

251. 251.

     Jiang H. Gómez-Abal R. I. Rinke P. Scheffler M. (2010b ). First-principles modeling of localized d states with the GW@LDA+U approach. Phys. Rev. B 82:045108

     Not in our library10.1103/physrevb.82.045108 (opens in a new tab)

252. 252.

     Jiang H. Rinke P. Scheffler M. (2012 ). Electronic properties of lanthanide oxides from the GW perspective. Phys. Rev. B 86:125115

     Not in our library10.1103/physrevb.86.125115 (opens in a new tab)

253. 253.

     Jin X. Chen X.-J. Cui T. Mao H.-K. Zhang H. Zhuang Q.. (2016 ). Crossover from metal to insulator in dense lithium-rich compound CLi4. Proc. Natl. Acad. Sci. U.S.A. 113, 2366–2369.

     Not in our library10.1073/pnas.1525412113 (opens in a new tab)

254. 254.

     Jin Y. Su N. Q. Yang W. (2019 ). Renormalized singles greens function for quasi-particle calculations beyond the G0W0 approximation. J. Phys. Chem. Lett. 10, 447–452.

     Not in our library10.1021/acs.jpclett.8b03337 (opens in a new tab)

255. 255.

     Johnson D. L. (1974 ). Local field effects and the dielectric response matrix of insulators: a model. Phys. Rev. B 9, 4475–4484.

     Not in our library10.1103/physrevb.9.4475 (opens in a new tab)

256. 256.

     Kang K. Kononov A. Lee C.-W. Leveillee J. A. Shapera E. P. Zhang X. (2019 ). Pushing the frontiers of modeling excited electronic states and dynamics to accelerate materials engineering and design. Comput. Mater. Sci. 160, 207–216.

     Not in our library10.1016/j.commatsci.2019.01.004 (opens in a new tab)

257. 257.

     Karlický F. Otyepka M. (2013 ). Band gaps and optical spectra of chlorographene, fluorographene and graphane from G0W0, GW0 and GW calculations on top of PBE and HSE06 orbitals. J. Chem. Theor. Comput. 9, 4155–4164.

     Not in our library10.1021/ct400476r (opens in a new tab)

258. 258.

     Karlsson D. Leeuwen R. V. (2018 ). Non-equilibrium Green's Functions for Coupled Fermion-Boson Systems, pages 1–29. Cham: Springer International Publishing.

     Not in our library

259. 259.

     Kas J. J. Sorini A. P. Prange M. P. Cambell L. W. Soininen J. A. Rehr J. J. (2007 ). Many-pole model of inelastic losses in x-ray absorption spectra. Phys. Rev. B 76:195116

     Not in our library10.1103/physrevb.76.195116 (opens in a new tab)

260. 260.

     Kawai H. Yamashita K. Cannuccia E. Marini A. (2014 ). Electron-electron and electron-phonon correlation effects on the finite-temperature electronic and optical properties of zinc-blende GaN. Phys. Rev. B 89:085202

     Not in our library10.1103/physrevb.89.085202 (opens in a new tab)

261. 261.

     Ke S.-H. (2011 ). All-electron GW methods implemented in molecular orbital space: ionization energy and electron affinity of conjugated molecules. Phys. Rev. B 84:205415

     Not in our library10.1103/physrevb.84.205415 (opens in a new tab)

262. 262.

     Kendall R. A. Dunning T. H. Harrison R. J. (1992 ). Electron affinities of the first row atoms revisited. Systematic basis sets and wave functions. J. Chem. Phys. 96, 6796–6806.

     Not in our library10.1063/1.462569 (opens in a new tab)

263. 263.

     Kevan S. D. (ed.) (1992 ). Angle-Resolved Photoemission: Theory and Current Applications. Amsterdam: Elsevier.

     Not in our library

264. 264.

     Keyling R. Schöne W.-D. Ekardt W. (2000 ). Comparison of the lifetime of excited electrons in noble metals. Phys. Rev. B, 61:1670–1673.

     Not in our library10.1103/physrevb.61.1670 (opens in a new tab)

265. 265.

     Khairallah S. A. Militzer B. (2008 ). First-principles studies of the metallization and the equation of state of solid helium. Phys. Rev. Lett. 101:106407.

     Not in our library10.1103/physrevlett.101.106407 (opens in a new tab)

266. 266.

     Kioupakis E. Rinke P. Schleife A. Bechstedt F. Van de Walle C. G. (2010 ). Free-carrier absorption in nitrides from first principles. Phys. Rev. B 81:241201(R)

     Not in our library10.1103/physrevb.81.241201 (opens in a new tab)

267. 267.

     Kippelen B. Brédas J.-L. (2009 ). Organic photovoltaics. Energy Environ. Sci. 2, 251–261.

     Not in our library10.1039/b812502n (opens in a new tab)

268. 268.

     Kivisaari P. Sadi T. Li J. Rinke P. Oksanen J. (2017 ). On the Monte Carlo description of hot carrier effects and device characteristics of III-N LEDs. Adv. Electron. Mater. 3, 1600494

     Not in our library10.1002/aelm.201600494 (opens in a new tab)

269. 269.

     Klein A. (1961 ). Perturbation theory for an infinite medium of fermions. II. Phys. Rev. 121, 950–956.

     Not in our library10.1103/physrev.121.950 (opens in a new tab)

270. 270.

     Klimeŝ J. Kaltak M. Kresse G. (2014 ). Predictive GW calculations using plane waves and pseudopotentials. Phys. Rev. B 90:075125

     Not in our library10.1103/physrevb.90.075125 (opens in a new tab)

271. 271.

     Klintenberg M. Lebègue S. Katsnelson M. I. Eriksson O. (2010 ). Theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements. Phys. Rev. B 81:085433

     Not in our library10.1103/physrevb.81.085433 (opens in a new tab)

272. 272.

     Klopper W. Bak K. L. J rgensen P. Olsen J. Helgaker T. (1999 ). Highly accurate calculations of molecular electronic structure. J. Phys. B Atmos. Mol. Opt. Phys. 32(13):R103.

     Not in our library10.1088/0953-4075/32/13/201 (opens in a new tab)

273. 273.

     Knight J. W. Wang X. Gallandi L. Dolgounitcheva O. Ren X. Ortiz J. V.. (2016 ). Accurate ionization potentials and electron affinities of acceptor molecules III: a benchmark of GW methods. J. Chem. Theor. Comput. 12, 615–626.

     Not in our library10.1021/acs.jctc.5b00871 (opens in a new tab)

274. 274.

     Kobayashi M. Song G. S. Kataoka T. Sakamoto Y. Fujimori A. Ohkochi T. (2009 ). Experimental observation of bulk band dispersions in the oxide semiconductor ZnO using soft x-ray angle-resolved photoemission spectroscopy. J. Appl. Phys. 105:122403

     Not in our library10.1063/1.3116223 (opens in a new tab)

275. 275.

     Kobayashi S. Nohara Y. Yamamoto S. Fujiwara T. (2008 ). GW approximation with LSDA+U method and applications to NiO, MnO, and V2O3. Phys. Rev. B 78:155112

     Not in our library10.1103/physrevb.78.155112 (opens in a new tab)

276. 276.

     Kohn W. Sham K. J. (1965 ). Self-consistent equations including exchange and correlation effects. Phys. Rev. 140:A1133

     Not in our library10.1103/physrev.140.a1133 (opens in a new tab)

277. 277.

     Komsa H.-P. Krasheninnikov A. V. (2012 ). Effects of confinement and environment on the electronic structure and exciton binding energy of MoS2 from first principles. Phys. Rev. B 86:241201

     Not in our library10.1103/physrevb.86.241201 (opens in a new tab)

278. 278.

     Körbel S. Boulanger P. Duchemin I. Blase X. Marques M. A. L. Botti S. (2014 ). Benchmark many-body GW and bethe-salpeter calculations for small transition metal molecules. J. Chem. Theor. Comput. 10, 3934–3943.

     Not in our library10.1021/ct5003658 (opens in a new tab)

279. 279.

     Körzdörfer T. Kümmel S. Marom N. Kronik L. (2009 ). When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors. Phys. Rev. B 79:201205

     Not in our library10.1103/physrevb.79.201205 (opens in a new tab)

280. 280.

     Körzdörfer T. Marom N. (2012 ). Strategy for finding a reliable starting point for G0W0 demonstrated for molecules. Phys. Rev. B 86:041110

     Not in our library10.1103/physrevb.86.041110 (opens in a new tab)

281. 281.

     Körzdörfer T. Parrish R. M. Marom N. Sears J. S. Sherrill C. D. Brédas J.-L. (2012 ). Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra. Phys. Rev. B 86:205110

     Not in our library10.1103/physrevb.86.205110 (opens in a new tab)

282. 282.

     Kotani T. van Schilfgaarde M. Faleev S. V. (2007a ). Quasiparticle self-consistent GW method: A basis for the independent-particle approximation. Phys. Rev. B 76:165106

     Not in our library10.1103/physrevb.76.165106 (opens in a new tab)

283. 283.

     Kotani T. van Schilfgaarde M. Faleev S. V. Chantis A. (2007b ). Quasiparticle self-consistent GW method: a short summary. J. Phys. Condens. Matter 19:365236.

     Not in our library10.1088/0953-8984/19/36/365236 (opens in a new tab)

284. 284.

     Kotliar G. Savrasov S. Y. Haule K. Oudovenko V. S. Parcollet O. Marianetti C. A. (2006 ). Electronic structure calculations with dynamical mean-field theory. Rev. Mod. Phys. 78, 865–951.

     Not in our library10.1103/revmodphys.78.865 (opens in a new tab)

285. 285.

     Kozik E. Ferrero M. Georges A. (2015 ). Nonexistence of the luttinger-ward functional and misleading convergence of skeleton diagrammatic series for hubbard-like models. Phys. Rev. Lett. 114:156402.

     Not in our library10.1103/physrevlett.114.156402 (opens in a new tab)

286. 286.

     Kraisler E. Kronik L. (2013 ). Piecewise linearity of approximate density functionals revisited: implications for frontier orbital energies. Phys. Rev. Lett. 110:126403.

     Not in our library10.1103/physrevlett.110.126403 (opens in a new tab)

287. 287.

     Kresse G. Joubert D. (1999 ). From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775.

     Not in our library10.1103/physrevb.59.1758 (opens in a new tab)

288. 288.

     Kronik L. Neaton J. B. (2016 ). Excited-state properties of molecular solids from first principles. Annu. Rev. Phys. Chem. 67, 587–616.

     Not in our library10.1146/annurev-physchem-040214-121351 (opens in a new tab)

289. 289.

     Ku W. Eguiluz A. G. (2002 ). Band-gap problem in semiconductors revisited: effects of core states and many-body self-consistency. Phys. Rev. Lett. 89:126401.

     Not in our library10.1103/physrevlett.89.126401 (opens in a new tab)

290. 290.

     Kühn M. Weigend F. (2015 ). One-electron energies from the two-component GW method. J. Chem. Theor. Comput. 11, 969–979.

     Not in our library10.1021/ct501069b (opens in a new tab)

291. 291.

     Kümmel S. Kronik L. (2008 ). Orbital-dependent functionals: theory and applications. Rev. Mod. Phys. 80:3

     Not in our library10.1103/revmodphys.80.3 (opens in a new tab)

292. 292.

     Kutepov A. Haule K. Savrasov S. Y. Kotliar G. (2012 ). Electronic structure of Pu and Am metals by self-consistent relativistic GW method. Phys. Rev. B 85:155129

     Not in our library10.1103/physrevb.85.155129 (opens in a new tab)

293. 293.

     Kutepov A. Savrasov S. Y. Kotliar G. (2009 ). Ground-state properties of simple elements from GW calculations. Phys. Rev. B 80:041103

     Not in our library10.1103/physrevb.80.041103 (opens in a new tab)

294. 294.

     Kutepov A. L. (2016 ). Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections. Phys. Rev. B 94:155101

     Not in our library10.1103/physrevb.94.155101 (opens in a new tab)

295. 295.

     Kutepov A. L. (2017 ). Self-consistent solution of Hedin's equations: semiconductors and insulators. Phys. Rev. B 95:195120

     Not in our library10.1103/physrevb.95.195120 (opens in a new tab)

296. 296.

     Kutschera M. Weinelt M. Rohlfing M. Fauster T. (2007 ). Image-potential-induced surface state at Si(100). Appl. Phys. A 88, 519–526.

     Not in our library10.1007/s00339-007-4074-x (opens in a new tab)

297. 297.

     Kutzelnigg W. Morgan J. D. (1992 ). Rates of convergence of the partial-wave expansions of atomic correlation energies. J. Chem. Phys. 96, 4484–4508.

     Not in our library10.1063/1.462811 (opens in a new tab)

298. 298.

     Laasner R. (2014 ). G0W0 band structure of CdWO4. J. Phys. Condens. Matter 26:125503.

     Not in our library10.1088/0953-8984/26/12/125503 (opens in a new tab)

299. 299.

     Lambert H. Giustino F. (2013 ). Ab initio Sternheimer-GW method for quasiparticle calculations using plane waves. Phys. Rev. B 88:075117

     Not in our library10.1103/physrevb.88.075117 (opens in a new tab)

300. 300.

     Landau L. D. Lifshitz E. M. Pitaevskij L. P. (1980 ). Statistical Physics: Part 2: Theory of Condensed State. Oxford: Landau and Lifshitz Course of Theoretical Physics.

     Not in our library

301. 301.

     Lange M. F. Berkelbach T. C. (2018 ). On the relation between equation-of-motion coupled-cluster theory and the GW approximation. J. Chem. Theor. Comput. 14, 4224–4236.

     Not in our library10.1021/acs.jctc.8b00455 (opens in a new tab)

302. 302.

     Langreth D. C. Perdew J. P. (1977 ). Exchange-correlation energy of a metallic surface: Wave-vector analysis. Phys. Rev. B 15, 2884–2901.

     Not in our library10.1103/physrevb.15.2884 (opens in a new tab)

303. 303.

     Lani G. Romaniello P. Reining L. (2012 ). Approximations for many-body Green's functions: insights from the fundamental equations. New J. Phys. 14, 013056

     Not in our library10.1088/1367-2630/14/1/013056 (opens in a new tab)

304. 304.

     Larson P. Dvorak M. Wu Z. (2013 ). Role of the plasmon-pole model in the GW approximation. Phys. Rev. B 88:125205

     Not in our library10.1103/physrevb.88.125205 (opens in a new tab)

305. 305.

     Lebègue S. Araujo C. M. Kim D. Y. Ramzan M. Mao H.-K. Ahuja R. (2012 ). Semimetallic dense hydrogen above 260 GPa. Proc. Natl. Acad. Sci. U.S.A. 109, 9766–9769.

     Not in our library10.1073/pnas.1207065109 (opens in a new tab)

306. 306.

     Lebègue S. Arnaud B. Alouani M. Bloechl P. E. (2003 ). Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH, and KH. Phys. Rev. B 67:155208

     Not in our library10.1103/physrevb.67.155208 (opens in a new tab)

307. 307.

     Lebègue S. Klintenberg M. Eriksson O. Katsnelson M. I. (2009 ). Accurate electronic band gap of pure and functionalized graphane from GW calculations. Phys. Rev. B 79:245117

     Not in our library10.1103/physrevb.79.245117 (opens in a new tab)

308. 308.

     Lee C. Yang W. Parr R. G. (1988 ). Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785–789.

     Not in our library10.1103/physrevb.37.785 (opens in a new tab)

309. 309.

     Lee J. Huang J. Sumpter B. G. Yoon M. (2017 ). Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures. 2D Mater. 4:021016

     Not in our library10.1088/2053-1583/aa5542 (opens in a new tab)

310. 310.

     Lee J. D. Gunnarsson O. Hedin L. (1999 ). Transition from the adiabatic to the sudden limit in core-level photoemission: a model study of a localized system. Phys. Rev. B 60:8034

     Not in our library10.1103/physrevb.60.8034 (opens in a new tab)

311. 311.

     Lee Y. Needs R. J. (2003 ). Core-polarization potentials for Si and Ti. Phys. Rev. B 67:035121

     Not in our library10.1103/physrevb.67.035121 (opens in a new tab)

312. 312.

     Leenaerts O. Peelaers H. Hernández-Nieves A. D. Partoens B. Peeters F. M. (2010 ). First-principles investigation of graphene fluoride and graphane. Phys. Rev. B 82:195436

     Not in our library10.1103/physrevb.82.195436 (opens in a new tab)

313. 313.

     Lejaeghere K. Bihlmayer G. Björkman T. Blaha P. Blügel S. Blum V.. (2016 ). Reproducibility in density functional theory calculations of solids. Science 351:1415.

     Not in our library10.1126/science.aad3000 (opens in a new tab)

314. 314.

     Lejaeghere K. Speybroeck V. V. Oost G. V. Cottenier S. (2014 ). Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals. Crit. Rev. Solid State Mater. Sci. 39, 1–24.

     Not in our library10.1080/10408436.2013.772503 (opens in a new tab)

315. 315.

     Levy M. Perdew J. P. Sahni V. (1984 ). Exact differential equation for the density and ionization energy of a many-particle system. Phys. Rev. A 30:2745

     Not in our library10.1103/physreva.30.2745 (opens in a new tab)

316. 316.

     Li J. D'Avino G. Duchemin I. Beljonne D. Blase X. (2016a ). Combining the many-body GW formalism with classical polarizable models: insights on the electronic structure of molecular solids. J. Phys. Chem. Lett. 7, 2814–2820.

     Not in our library10.1021/acs.jpclett.6b01302 (opens in a new tab)

317. 317.

     Li J. D'Avino G. Duchemin I. Beljonne D. Blase X. (2018 ). Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory. Phys. Rev. B 97:035108

     Not in our library10.1103/physrevb.97.035108 (opens in a new tab)

318. 318.

     Li J. Holzmann M. Duchemin I. Blase X. Olevano V. (2017 ). Helium atom excitations by the GW and bethe-salpeter many-body formalism. Phys. Rev. Lett. 118:163001.

     Not in our library10.1103/physrevlett.118.163001 (opens in a new tab)

319. 319.

     Li J.-L. Rignanese G.-M. Louie S. G. (2005 ). Quasiparticle energy bands of NiO in the GW approximation. Phys. Rev. B 71:193102

     Not in our library10.1103/physrevb.71.193102 (opens in a new tab)

320. 320.

     Li L. Kim J. Jin C. Ye G. J. Qiu D. Y. da Jornada F. H.. (2016b ). Direct observation of the layer-dependent electronic structure in phosphorene. Nat. Nano 12, 21–25.

     Not in our library10.1038/nnano.2016.171 (opens in a new tab)

321. 321.

     Liang Y. Huang S. Yang L. (2012 ). Many-electron effects on optical absorption spectra of strained graphene. J. Mater. Res. 27, 403–409.

     Not in our library10.1557/jmr.2011.412 (opens in a new tab)

322. 322.

     Liao P. Carter E. A. (2011 ). Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark. Phys. Chem. Chem. Phys. 13, 15189–15199.

     Not in our library10.1039/c1cp20829b (opens in a new tab)

323. 323.

     Lias S. G. Liebman J. F. (2003 ). chapter Ion Energetics Data, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Gaithersburg, MD: Institute of Standards and Technology Available online at: http://webbook.nist.gov

     Not in our library

324. 324.

     Lischner J. Deslippe J. Jain M. Louie S. G. (2012 ). First-principles calculations of quasiparticle excitations of open-shell condensed matter systems. Phys. Rev. Lett. 109:036406.

     Not in our library10.1103/physrevlett.109.036406 (opens in a new tab)

325. 325.

     Lischner J. Vigil-Fowler D. Louie S. G. (2013 ). Physical origin of satellites in photoemission of doped graphene: an ab initio GW plus cumulant study. Phys. Rev. Lett. 110:146801.

     Not in our library10.1103/physrevlett.110.146801 (opens in a new tab)

326. 326.

     Lischner J. Vigil-Fowler D. Louie S. G. (2014 ). Satellite structures in the spectral functions of the two-dimensional electron gas in semiconductor quantum wells: a GW plus cumulant study. Phys. Rev. B 89:125430

     Not in our library10.1103/physrevb.89.125430 (opens in a new tab)

327. 327.

     Liu P. Kaltak M. Klimeš J. Kresse G. (2016 ). Cubic scaling GW: towards fast quasiparticle calculations. Phys. Rev. B 94:165109

     Not in our library10.1103/physrevb.94.165109 (opens in a new tab)

328. 328.

     Liu S.-Y. Alnama K. Matsumoto J. Nishizawa K. Kohguchi H. Lee Y.-P.. (2011 ). He I ultraviolet photoelectron spectroscopy of benzene and pyridine in supersonic molecular beams using photoelectron imaging. J. Phys. Chem. A 115, 2953–2965.

     Not in our library10.1021/jp1098574 (opens in a new tab)

329. 329.

     Loos P.-F. Romaniello P. Berger J. A. (2018 ). Green functions and self-consistency: insights from the spherium model. J. Chem. Theor. Comput. 14, 3071–3082.

     Not in our library10.1021/acs.jctc.8b00260 (opens in a new tab)

330. 330.

     Löser K. Wenderoth M. Spaeth T. K. A. Garleff J. K. Ulbrich R. G. Pötter M. (2012 ). Spectroscopy of positively and negatively buckled domains on Si(111)-2 ×1. Phys. Rev. B 86:085303

     Not in our library10.1103/physrevb.86.085303 (opens in a new tab)

331. 331.

     Lu P. Wu L. Yang C. Liang D. Quhe R. Guan P.. (2017 ). Quasiparticle and optical properties of strained stanene and stanane. Sci. Rep. 7:3912.

     Not in our library10.1038/s41598-017-04210-w (opens in a new tab)

332. 332.

     Lü T.-Y. Liao X.-X. Wang H.-Q. Zheng J.-C. (2012 ). Tuning the indirect direct band gap transition of SiC, GeC and SnC monolayer in a graphene-like honeycomb structure by strain engineering: a quasiparticle GW study. J. Mater. Chem. 22, 10062–10068.

     Not in our library10.1039/c2jm30915g (opens in a new tab)

333. 333.

     Lüder J. Puglia C. Ottosson H. Eriksson O. Sanyal B. Brena B. (2016 ). Many-body effects and excitonic features in 2D biphenylene carbon. J. Chem. Phys. 144:024702.

     Not in our library10.1063/1.4939273 (opens in a new tab)

334. 334.

     Luo W. Ismail-Beigi S. Cohen M. L. Louie S. G. (2002 ). Quasiparticle band structures of ZnS and ZnSe. Phys. Rev. B 66:195215

     Not in our library10.1103/physrevb.66.195215 (opens in a new tab)

335. 335.

     Ma Y. Rohlfing M. (2008 ). Optical excitation of deep defect levels in insulators within many-body perturbation theory: the F center in calcium fluoride. Phys. Rev. B 77:115118

     Not in our library10.1103/physrevb.77.115118 (opens in a new tab)

336. 336.

     Ma Y. Rohlfing M. Gali A. (2010a ). Excited states of the negatively charged nitrogen-vacancy color center in diamond. Phys. Rev. B 81:041204(R)

     Not in our library10.1103/physrevb.81.041204 (opens in a new tab)

337. 337.

     Ma Y. Rohlfing M. Molteni C. (2009 ). Excited states of biological chromophores studied using many-body perturbation theory: effects of resonant-antiresonant coupling and dynamical screening. Phys. Rev. B 80:241405

     Not in our library10.1103/physrevb.80.241405 (opens in a new tab)

338. 338.

     Ma Y. Rohlfing M. Molteni C. (2010b ). Modeling the excited states of biological chromophores within many-body Green's function theory. J. Chem. Theory Comput. 6, 257–265.

     Not in our library10.1021/ct900528h (opens in a new tab)

339. 339.

     Maggio E. Kresse G. (2017 ). GW vertex corrected calculations for molecular systems. J. Chem. Theory Comput. 13, 4765–4778.

     Not in our library10.1021/acs.jctc.7b00586 (opens in a new tab)

340. 340.

     Maggio E. Liu P. van Setten M. J. Kresse G. (2017 ). GW100: a plane wave perspective for small molecules. J. Chem. Theory Comput. 13, 635–648.

     Not in our library10.1021/acs.jctc.6b01150 (opens in a new tab)

341. 341.

     Mahan G. D. Sernelius B. E. (1989 ). Electron-electron interactions and the bandwidth of metals. Phys. Rev. Lett. 62, 2718–2720.

     Not in our library10.1103/physrevlett.62.2718 (opens in a new tab)

342. 342.

     Manzeli S. Ovchinnikov D. Pasquier D. Yazyev O. V. Kis A. (2017 ). 2D transition metal dichalcogenides. Nat. Rev. Mat. 2:17033

     Not in our library10.1038/natrevmats.2017.33 (opens in a new tab)

343. 343.

     Marini A. Hogan C. Grüning M. Varsano D. (2009 ). yambo: an ab initio tool for excited state calculations. Comput. Phys. Commun. 180, 1392–1403.

     Not in our library10.1016/j.cpc.2009.02.003 (opens in a new tab)

344. 344.

     Marini A. Sole R. D. Rubio A. Onida G. (2002 ). Quasiparticle band-structure effects on the d hole lifetimes of copper within the GW approximation. Phys. Rev. B 66:161104

     Not in our library10.1103/physrevb.66.161104 (opens in a new tab)

345. 345.

     Marom N. (2017 ). Accurate description of the electronic structure of organic semiconductors by GW methods. J. Phys. Condens. Matter 29:103003.

     Not in our library10.1088/1361-648x/29/10/103003 (opens in a new tab)

346. 346.

     Marom N. Caruso F. Ren X. Hofmann O. T. Körzdörfer T. Chelikowsky J. R. (2012 ). Benchmark of GW methods for azabenzenes. Phys. Rev. B 86:245127

     Not in our library10.1103/physrevb.86.245127 (opens in a new tab)

347. 347.

     Marom N. Ren X. Moussa J. E. Chelikowsky J. R. Kronik L. (2011 ). Electronic structure of copper phthalocyanine from G0W0 calculations. Phys. Rev. B 84:195143

     Not in our library10.1103/physrevb.84.195143 (opens in a new tab)

348. 348.

     Marsili M. Pulci O. Bechstedt F. Del Sole R. (2005 ). Electronic structure of the C(111) surface: solution by self-consistent many-body calculations. Phys. Rev. B 72:115415

     Not in our library10.1103/physrevb.72.115415 (opens in a new tab)

349. 349.

     Marsili M. Umari P. Santo G. D. Caputo M. Panighel M. Goldoni A.. (2014 ). Solid state effects on the electronic structure of H2OEP. Phys. Chem. Chem. Phys. 16, 27104–27111.

     Not in our library10.1039/c4cp03450c (opens in a new tab)

350. 350.

     Martin R. M. Reining L. Ceperley D. M. (2016 ). Interacting Electrons: Theory and Computational Approaches. New York, NY: Cambridge University Press.

     Not in our library

351. 351.

     Martin R. R. (2004 ). Electronic Structure: Basic Theory and Practical Methods. New York, NY: Cambridge University Press.

     Not in our library

352. 352.

     Martin-Samos L. Bussi G. (2009 ). SaX: an open source package for electronic-structure and optical-properties calculations in the GW approximation. Comput. Phys. Commun. 180, 1416–1425.

     Not in our library10.1016/j.cpc.2009.02.005 (opens in a new tab)

353. 353.

     Marx D. Hutter J. (2009 ). Ab Initio Molecular Dynamics. New York, NY: Cambridge University Press.

     Not in our library

354. 354.

     Massidda S. Continenza A. Posternak M. Baldereschi A. (1995 ). Band-structure picture for MnO reexplored: a model GW calculation. Phys. Rev. Lett. 74:2323.

     Not in our library10.1103/physrevlett.74.2323 (opens in a new tab)

355. 355.

     Massidda S. Continenza A. Posternak M. Baldereschi A. (1997 ). Quasiparticle energy bands of transition-metal oxides within a model GW scheme. Phys. Rev. B 55:13494

     Not in our library10.1103/physrevb.55.13494 (opens in a new tab)

356. 356.

     Mattuck R. D. (1992 ). A Guide to Feynman Diagrams in the Many-body Problem. Dover Books on Physics Series. New York, NY: Dover Publications.

     Not in our library

357. 357.

     McAuliffe R. D. Miller C. A. Zhang X. Hulbert B. S. Huq A. dela Cruz C.. (2017 ). Structural, electronic, and optical properties of K2Sn3O7 with an offset hollandite structure. Inorg. Chem. 56, 2914–2918.

     Not in our library10.1021/acs.inorgchem.6b03007 (opens in a new tab)

358. 358.

     McMinis J. Clay R. C. Lee D. Morales M. A. (2015 ). Molecular to atomic phase transition in hydrogen under high pressure. Phys. Rev. Lett. 114:105305.

     Not in our library10.1103/physrevlett.114.105305 (opens in a new tab)

359. 359.

     Methfessel M. van Schilfgaarde M. Casali R. A. (2000 ). A full-potential LMTO method based on smooth Hankel functions, in Electronic Structure and Physical Properies of Solids: The Uses of the LMTO Method. Lecture Notes in Physics, ed Dreyssé H. (Berlin; Heidelberg: Springer), 114–147.

     Not in our library

360. 360.

     Miglio A. Waroquiers D. Antonius G. Giantomassi M. Stankovski M. Côté M. X. (2012 ). Effects of plasmon pole models on the G0W0 electronic structure of various oxides. Eur. Phys. J. B 85, 1–8.

     Not in our library10.1140/epjb/e2012-30121-4 (opens in a new tab)

361. 361.

     Minár J. Braun J. Ebert H. (2013 ). Recent developments in the theory of HARPES. J. Electron Spectrosc. Relat. Phenom. 190, 159–164.

     Not in our library10.1016/j.elspec.2012.10.003 (opens in a new tab)

362. 362.

     Minár J. Braun J. Mankovsky S. Ebert H. (2011 ). Calculation of angle-resolved photo emission spectra within the one-step model of photo emission - Recent developments. J. Electron Spectrosc. Relat. Phenom. 184, 91–99.

     Not in our library10.1016/j.elspec.2011.01.009 (opens in a new tab)

363. 363.

     Molina-Sánchez A. Sangalli D. Hummer K. Marini A. Wirtz L. (2013 ). Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2. Phys. Rev. B 88:045412

     Not in our library10.1103/physrevb.88.045412 (opens in a new tab)

364. 364.

     Monkhorst H. J. (2005 ). GW method for extended, periodic systems with a mixed Slater-orbital/plane-wave basis and Fourier transform techniques. Adv. Quant. Chem. 48:35

     Not in our library10.1016/s0065-3276(05)48004-1 (opens in a new tab)

365. 365.

     Mori-Sánchez P. Cohen A. J. Yang W. (2006 ). Many-electron self-interaction error in approximate density functionals. J. Chem. Phys. 125:201102.

     Not in our library10.1063/1.2403848 (opens in a new tab)

366. 366.

     Mortensen J. J. Hansen L. B. Jacobsen K. W. (2005 ). Real-space grid implementation of the projector augmented wave method. Phys. Rev. B 71:035109

     Not in our library10.1103/physrevb.71.035109 (opens in a new tab)

367. 367.

     Mott N. F. (1968 ). Metal-insulator transition. Rev. Mod. Phys. 40, 677–683.

     Not in our library10.1103/revmodphys.40.677 (opens in a new tab)

368. 368.

     Müller M. C. T. D. Blügel S. Friedrich C. (2018 ). Electron-magnon scattering in elementary ferromagnets from first principles: lifetime broadening and kinks. arXiv: 1809.02395.

     Not in our library

369. 369.

     Müller M. C. T. D. Friedrich C. Blügel S. (2016 ). Acoustic magnons in the long-wavelength limit: investigating the Goldstone violation in many-body perturbation theory. Phys. Rev. B 94:064433

     Not in our library10.1103/physrevb.94.064433 (opens in a new tab)

370. 370.

     Młyńczak E. Müller M. C. T. D. Gospodarič P. Heider T. Aguilera I. Bihlmayer G.. (2019 ). Kink far below the Fermi level reveals new electron-magnon scattering channel in Fe. Nat. Commun. 10:505.

     Not in our library10.1038/s41467-019-08445-1 (opens in a new tab)

371. 371.

     Nabok D. Gulans A. Draxl C. (2016 ). Accurate all-electron G0W0 quasiparticle energies employing the full-potential augmented plane-wave method. Phys. Rev. B 94:035118

     Not in our library10.1103/physrevb.94.035118 (opens in a new tab)

372. 372.

     Neaton J. B. Hybertsen M. S. Louie S. G. (2006 ). Renormalization of molecular electronic levels at metal-molecule interfaces. Phys. Rev. Lett. 97:216405.

     Not in our library10.1103/physrevlett.97.216405 (opens in a new tab)

373. 373.

     Nechaev I. A. Aguilera I. Renzi V. D. di Bona A. Rizzini A. L. Mio A. M. (2015 ). Quasiparticle spectrum and plasmonic excitations in the topological insulator Sb2Te3. Phys. Rev. B 91:245123

     Not in our library10.1103/physrevb.91.245123 (opens in a new tab)

374. 374.

     Nechaev I. A. Chulkov E. V. (2013 ). Quasiparticle band gap in the topological insulator Bi2Te3. Phys. Rev. B 88:165135

     Not in our library10.1103/physrevb.88.165135 (opens in a new tab)

375. 375.

     Neto A. H. C. Guinea F. Peres N. M. R. Novoselov K. S. Geim A. K. (2009 ). The electronic properties of graphene. Rev. Mod. Phys. 81, 109–162.

     Not in our library10.1103/revmodphys.81.109 (opens in a new tab)

376. 376.

     Neuhauser D. Gao Y. Arntsen C. Karshenas C. Rabani E. Baer R. (2014 ). Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach. Phys. Rev. Lett. 113:076402.

     Not in our library10.1103/physrevlett.113.076402 (opens in a new tab)

377. 377.

     Nguyen H.-V. Pham T. A. Rocca D. Galli G. (2012 ). Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory. Phys. Rev. B 85:081101

     Not in our library10.1103/physrevb.85.081101 (opens in a new tab)

378. 378.

     Niehaus T. A. Rohlfing M. Sala F. D. Carlo A. D. Frauenheim T. (2005 ). Quasiparticle energies for large molecules: a tight-binding-based Green's-function approach. Phys. Rev. A 71:022508

     Not in our library10.1103/physreva.71.022508 (opens in a new tab)

379. 379.

     Nisar J. Jiang X. Pathak B. Zhao J. Kang T. W. Ahuja R. (2012 ). Semiconducting allotrope of graphene. Nanotechnology 23:385704.

     Not in our library10.1088/0957-4484/23/38/385704 (opens in a new tab)

380. 380.

     NIST (2019 ). Available online at: http://cccbdb.nist.gov/

     Not in our library

381. 381.

     Noguchi Y. Ishii S. Ohno K. (2007 ). First principles calculations of double ionization energy spectra and two-electron distribution function using T-matrix theory. J. Electron Spectrosc. Relat. Phenom. 156–158, 155–157.

     Not in our library10.1016/j.elspec.2006.11.025 (opens in a new tab)

382. 382.

     Noguchi Y. Ishii S. Ohno K. Solovyev I. Sasaki T. (2008 ). First principles T-matrix calculations for Auger spectra of hydrocarbon systems. Phys. Rev. B 77:035132

     Not in our library10.1103/physrevb.77.035132 (opens in a new tab)

383. 383.

     Noguchi Y. Ohno K. Solovyev I. Sasaki T. (2010 ). Cluster size dependence of double ionization energy spectra of spin-polarized aluminum and sodium clusters: all-electron spin-polarized GW+T-matrix method. Phys. Rev. B 81:165411

     Not in our library10.1103/physrevb.81.165411 (opens in a new tab)

384. 384.

     Nohara Y. Yamamoto S. Fujiwara T. (2009 ). Electronic structure of perovskite-type transition metal oxides LaMO3 (M=Ti~Cu) by U+GW approximation. Phys. Rev. B 79:195110

     Not in our library10.1103/physrevb.79.195110 (opens in a new tab)

385. 385.

     Northrup J. E. Hybertsen M. S. Louie S. G. (1987 ). Theory of quasiparticle energies in alkali metals. Phys. Rev. Lett. 59, 819–822.

     Not in our library10.1103/physrevlett.59.819 (opens in a new tab)

386. 386.

     Novoselov K. S. Geim A. K. Morozov S. V. Jiang D. Zhang Y. Dubonos S. V.. (2004 ). Electric field effect in atomically thin carbon films. Science 306, 666–669.

     Not in our library10.1126/science.1102896 (opens in a new tab)

387. 387.

     Onida G. Reining L. Godby R. W. Sole R. D. Andreoni W. (1995a ). Ab initio calculations of the quasiparticle and absorption spectra of clusters: the sodium tetramer. Phys. Rev. Lett. 75:818.

     Not in our library10.1103/physrevlett.75.818 (opens in a new tab)

388. 388.

     Onida G. Reining L. Godby R. W. Sole R. D. Andreoni W. (1995b ). Ab initio calculations of the quasiparticle and absorption spectra of clusters: the sodium tetramer. Phys. Rev. Lett. 75, 818–821.

     Not in our library10.1103/physrevlett.75.818 (opens in a new tab)

389. 389.

     Onida G. Reining L. Rubio A. (2002 ). Electronic excitations: density-functional versus many-body Green's function approaches. Rev. Mod. Phys. 74:601

     Not in our library10.1103/revmodphys.74.601 (opens in a new tab)

390. 390.

     Ono S. Noguchi Y. Sahara R. Kawazoe Y. Ohno K. (2015 ). TOMBO: all-electron mixed-basis approach to condensed matter physics. Comput. Phys. Commun. 189, 20–30.

     Not in our library10.1016/j.cpc.2014.11.012 (opens in a new tab)

391. 391.

     Ortiz J. V. (2012 ). Electron propagator theory: an approach to prediction and interpretation in quantum chemistry. Wiley Interdiscip. Rev. Comput. Mol. Sci. 3, 123–142.

     Not in our library10.1002/wcms.1116 (opens in a new tab)

392. 392.

     Page R. H. Larkin R. J. Shen Y. R. Lee Y. T. (1988 ). High resolution photoionization spectrum of water molecules in a supersonic beam. J. Chem. Phys. 88, 2249–2263.

     Not in our library10.1063/1.454058 (opens in a new tab)

393. 393.

     Palummo M. Pulci O. Sole R. D. Marini A. Hahn P. Schmidt W. G. (2004 ). The Bethe Salpeter equation: a first-principles approach for calculating surface optical spectra. J. Phys. 16:S4313

     Not in our library10.1088/0953-8984/16/39/006 (opens in a new tab)

394. 394.

     Park C.-H. Giustino F. Spataru C. D. Cohen M. L. Louie S. G. (2009 ). Angle-resolved photoemission spectra of graphene from first-principles calculations. Nano Lett. 9, 4234–4239.

     Not in our library10.1021/nl902448v (opens in a new tab)

395. 395.

     Patrick C. E. Giustino F. (2012 ). Quantitative analysis of valence photoemission spectra and quasiparticle excitations at chromophore-semiconductor interfaces. Phys. Rev. Lett. 109:116801.

     Not in our library10.1103/physrevlett.109.116801 (opens in a new tab)

396. 396.

     Pavlyukh Y. Hübner W. (2007 ). Configuration interaction approach for the computation of the electronic self-energy. Phys. Rev. B 75:205129

     Not in our library10.1103/physrevb.75.205129 (opens in a new tab)

397. 397.

     Perdew J. P. Burke K. Ernzerhof M. (1996a ). Generalized gradient approximation made simple. Phys. Rev. Lett. 77:3865.

     Not in our library10.1103/physrevlett.77.3865 (opens in a new tab)

398. 398.

     Perdew J. P. Ernzerhof M. Burke K. (1996b ). Rationale for mixing exact exchange with density functional approximations. J. Chem. Phys. 105:9982

     Not in our library10.1063/1.472933 (opens in a new tab)

399. 399.

     Perdew J. P. Levy M. Balduz J. L. (1982 ). Density-functional theory for fractional particle number: derivative discontinuities of the energy. Phys. Rev. Lett. 49:1691

     Not in our library10.1103/physrevlett.49.1691 (opens in a new tab)

400. 400.

     Perdew J. P. Zunger A. (1981 ). Self-interaction correction to density-functional approximation for many-electron systems. Phys. Rev. B 23:5048

     Not in our library10.1103/physrevb.23.5048 (opens in a new tab)

401. 401.

     Pham T. A. Nguyen H.-V. Rocca D. Galli G. (2013 ). GW calculations using the spectral decomposition of the dielectric matrix: verification, validation, and comparison of methods. Phys. Rev. B 87:155148

     Not in our library10.1103/physrevb.87.155148 (opens in a new tab)

402. 402.

     Ping Y. Rocca D. Galli G. (2013 ). Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory. Chem. Soc. Rev. 42, 2437–2469.

     Not in our library10.1039/c3cs00007a (opens in a new tab)

403. 403.

     Pinheiro M. Caldas M. J. Rinke P. Blum V. Scheffler M. (2015 ). Length dependence of ionization potentials of transacetylenes: internally consistent DFT/GW approach. Phys. Rev. B 92:195134

     Not in our library10.1103/physrevb.92.195134 (opens in a new tab)

404. 404.

     Plummer E. W. Eberhardt W. (1982 ). Angle-resolved photoemission as a tool for the study of surfaces. Adv. Chem. Phys. 49:533

     Not in our library10.1002/9780470142691.ch8 (opens in a new tab)

405. 405.

     Pollehn T. J. Schindlmayr A. Godby R. W. (1998 ). Assessment of the GW approximation using Hubbard chains. J. Phys. 10, 1273–1283.

     Not in our library10.1088/0953-8984/10/6/011 (opens in a new tab)

406. 406.

     Poncé S. Margine E. R. Giustino F. (2018 ). Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors. Phys. Rev. B 97:121201

     Not in our library10.1103/physrevb.97.121201 (opens in a new tab)

407. 407.

     Prete M. S. Conte A. M. Gori P. Bechstedt F. Pulci O. (2017 ). Tunable electronic properties of two-dimensional nitrides for light harvesting heterostructures. Appl. Phys. Lett. 110:012103

     Not in our library10.1063/1.4973753 (opens in a new tab)

408. 408.

     Pulci O. Bechstedt F. Onida G. Sole R. D. Reining L. (1999 ). State mixing for quasiparticles at surfaces: nonperturbative GW approximation. Phys. Rev. B 60, 16758–16761.

     Not in our library10.1103/physrevb.60.16758 (opens in a new tab)

409. 409.

     Pulci O. Onida G. Sole R. D. Reining L. (1998 ). Ab initio calculation of self-energy effects on optical properties of GaAs(110). Phys. Rev. Lett. 81, 5374–5377.

     Not in our library10.1103/physrevlett.81.5374 (opens in a new tab)

410. 410.

     Puschnig P. Amiri P. Draxl C. (2012 ). Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory. Phys. Rev. B 86:085107

     Not in our library10.1103/physrevb.86.085107 (opens in a new tab)

411. 411.

     Qian X. Umari P. Marzari N. (2011 ). Photoelectron properties of DNA and RNA bases from many-body perturbation theory. Phys. Rev. B 84:075103

     Not in our library10.1103/physrevb.84.075103 (opens in a new tab)

412. 412.

     Qiu D. Y. da Jornada F. H. Louie S. G. (2013 ). Optical spectrum of mos2: many-body effects and diversity of exciton states. Phys. Rev. Lett. 111:216805.

     Not in our library10.1103/physrevlett.111.216805 (opens in a new tab)

413. 413.

     Qiu D. Y. da Jornada F. H. Louie S. G. (2016 ). Screening and many-body effects in two-dimensional crystals: monolayer MoS2. Phys. Rev. B 93:235435

     Not in our library10.1103/physrevb.93.235435 (opens in a new tab)

414. 414.

     Qteish A. Rinke P. Neugebauer J. Scheffler M. (2006 ). Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN. Phys. Rev. B 74:245208

     Not in our library10.1103/physrevb.74.245208 (opens in a new tab)

415. 415.

     Quek S. Y. Venkataraman L. Choi H. J. Louie S. G. Hybertsen M. S. Neaton J. B. (2007 ). Amine-gold linked single-molecule circuits: experiment and theory. Nano Lett. 7, 3477–3482.

     Not in our library10.1021/nl072058i (opens in a new tab)

416. 416.

     Questaal (2018 ). Available online at: https://www.questaal.org/

     Not in our library

417. 417.

     Ramasubramaniam A. (2012 ). Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides. Phys. Rev. B 86:115409

     Not in our library10.1103/physrevb.86.115409 (opens in a new tab)

418. 418.

     Ramzan M. Lebègue S. Ahuja R. (2010 ). Electronic structure and metalization of a silane-hydrogen system under high pressure investigated using density functional and GW calculations. Phys. Rev. B 81:233103

     Not in our library10.1103/physrevb.81.233103 (opens in a new tab)

419. 419.

     Ranasinghe D. S. Margraf J. T. Perera A. Bartlett R. J. (2019 ). Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals. J. Chem. Phys. 150:074108.

     Not in our library10.1063/1.5084728 (opens in a new tab)

420. 420.

     Rangel T. Berland K. Sharifzadeh S. Brown-Altvater F. Lee K. Hyldgaard P. (2016 ). Structural and excited-state properties of oligoacene crystals from first principles. Phys. Rev. B 93:115206

     Not in our library10.1103/physrevb.93.115206 (opens in a new tab)

421. 421.

     Rangel T. Kecik D. Trevisanutto P. E. Rignanese G.-M. Swygenhoven H. V. Olevano V. (2012 ). Band structure of gold from many-body perturbation theory. Phys. Rev. B 86:125125

     Not in our library10.1103/physrevb.86.125125 (opens in a new tab)

422. 422.

     Rangel T. Rinn A. Sharifzadeh S. da Jornada F. H. Pick A. Louie S. G.. (2018 ). Low-lying excited states in crystalline perylene. Proc. Natl. Acad. Sci. U.S.A. 115, 284–289.

     Not in our library10.1073/pnas.1711126115 (opens in a new tab)

423. 423.

     Rasmussen F. A. Schmidt P. S. Winther K. T. Thygesen K. S. (2016 ). Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: band gaps of MoS2, h-BN, and phosphorene. Phys. Rev. B 94:155406

     Not in our library10.1103/physrevb.94.155406 (opens in a new tab)

424. 424.

     Rasmussen F. A. Thygesen K. S. (2015 ). Computational 2D materials database: electronic structure of transition-metal dichalcogenides and oxides. J. Phys. Chem. C 119, 13169–13183.

     Not in our library10.1021/acs.jpcc.5b02950 (opens in a new tab)

425. 425.

     Refaely-Abramson S. Jain M. Sharifzadeh S. Neaton J. B. Kronik L. (2015 ). Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory. Phys. Rev. B 92:081204

     Not in our library10.1103/physrevb.92.081204 (opens in a new tab)

426. 426.

     Refaely-Abramson S. Sharifzadeh S. Govind N. Autschbach J. Neaton J. B. Baer R.. (2012 ). Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional. Phys. Rev. Lett. 109:226405.

     Not in our library10.1103/physrevlett.109.226405 (opens in a new tab)

427. 427.

     Refaely-Abramson S. Sharifzadeh S. Jain M. Baer R. Neaton J. B. Kronik L. (2013 ). Gap renormalization of molecular crystals from density-functional theory. Phys. Rev. B 88:081204

     Not in our library10.1103/physrevb.88.081204 (opens in a new tab)

428. 428.

     Reining L. (2017 ). The GW approximation: content, successes and limitations. WIREs Comput. Mol. Sci. 8:e1344

     Not in our library10.1002/wcms.1344 (opens in a new tab)

429. 429.

     Reining L. Olevano V. Rubio A. Onida G. (2002 ). Excitonic effects in solids described by time-dependent density-functional theory. Phys. Rev. Lett. 88:066404.

     Not in our library10.1103/physrevlett.88.066404 (opens in a new tab)

430. 430.

     Reining L. Onida G. Godby R. W. (1997 ). Elimination of unoccupied-state summations in ab initio self-energy calculations for large supercells. Phys. Rev. B 56, R4301–R4304.

     Not in our library10.1103/physrevb.56.r4301 (opens in a new tab)

431. 431.

     Ren X. Marom N. Caruso F. Scheffler M. Rinke P. (2015 ). Beyond the GW approximation: a second-order screened exchange correction. Phys. Rev. B 92:081104

     Not in our library10.1103/physrevb.92.081104 (opens in a new tab)

432. 432.

     Ren X. Rinke P. Blum V. Wieferink J. Tkatchenko A. Sanfilippo A. (2012a ). Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New J. Phys. 14:053020

     Not in our library10.1088/1367-2630/14/5/053020 (opens in a new tab)

433. 433.

     Ren X. Rinke P. Joas C. Scheffler M. (2012b ). Random-phase approximation and its applications in computational chemistry and materials science. J. Mater. Sci. 47:21

     Not in our library10.1007/s10853-012-6570-4 (opens in a new tab)

434. 434.

     Reyes-Lillo S. E. Rangel T. Bruneval F. Neaton J. B. (2016 ). Effects of quantum confinement on excited state properties of srtio3 from ab initio many-body perturbation theory. Phys. Rev. B 94:041107

     Not in our library10.1103/physrevb.94.041107 (opens in a new tab)

435. 435.

     Richard R. M. Marshall M. S. Dolgounitcheva O. Ortiz J. V. Brédas J.-L. Marom N.. (2016 ). Accurate ionization potentials and electron affinities of acceptor molecules I. Reference data at the CCSD(T) complete basis set limit. J. Chem. Theory Comput. 12, 595–604.

     Not in our library10.1021/acs.jctc.5b00875 (opens in a new tab)

436. 436.

     Richter J. H. Ruck B. J. Simpson M. Natali F. Plank N. O. V. Azeem M. (2011 ). Electronic structure of EuN: growth, spectroscopy, and theory. Phys. Rev. B 84:235120

     Not in our library10.1103/physrevb.84.235120 (opens in a new tab)

437. 437.

     Rieger M. M. Steinbeck L. White I. D. Rojas H. N. Godby R. W. (1999 ). The GW space-time method for the self-energy of large systems. Comput. Phys. Commun. 117:211

     Not in our library10.1016/s0010-4655(98)00174-x (opens in a new tab)

438. 438.

     Rinke P. Delaney K. García-González P. Godby R. W. (2004 ). Image states in metal clusters. Phys. Rev. A 70:063201

     Not in our library10.1103/physreva.70.063201 (opens in a new tab)

439. 439.

     Rinke P. Janotti A. Scheffler M. Van de Walle C. G. (2009 ). Defect formation energies without the B and-Gap problem: combining density-functional theory and the GW approach for the silicon self-interstitial. Phys. Rev. Lett. 102:026402.

     Not in our library10.1103/physrevlett.102.026402 (opens in a new tab)

440. 440.

     Rinke P. Qteish A. Neugebauer J. Freysoldt C. Scheffler M. (2005 ). Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors. New J. Phys. 7:126

     Not in our library10.1088/1367-2630/7/1/126 (opens in a new tab)

441. 441.

     Rinke P. Qteish A. Neugebauer J. Scheffler M. (2008a ). Exciting prospects for solids: exact-exchange based functionals meet quasiparticle energy calculations. Phys. Status Solidi B 245, 929–945.

     Not in our library10.1002/pssb.200743380 (opens in a new tab)

442. 442.

     Rinke P. Qteish A. Winkelnkemper M. Bimberg D. Neugebauer J. Scheffler M. (2006 ). Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory. Appl. Phys. Lett. 89:161919

     Not in our library10.1063/1.2364469 (opens in a new tab)

443. 443.

     Rinke P. Schleife A. Kioupakis E. Janotti A. Rödl C. Bechstedt F.. (2012 ). First-principles optical spectra for F centers in MgO. Phys. Rev. Lett. 108:126404.

     Not in our library10.1103/physrevlett.108.126404 (opens in a new tab)

444. 444.

     Rinke P. Winkelnkemper M. Qteish A. Bimberg D. Neugebauer J. Scheffler M. (2008b ). Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Phys. Rev. B 77:075202

     Not in our library10.1103/physrevb.77.075202 (opens in a new tab)

445. 445.

     Robert C. Picard R. Lagarde D. Wang G. Echeverry J. P. Cadiz F. (2016 ). Excitonic properties of semiconducting monolayer and bilayer MoTe2. Phys. Rev. B 94:155425

     Not in our library10.1103/physrevb.94.155425 (opens in a new tab)

446. 446.

     Rödl C. Fuchs F. Furthmüller J. Bechstedt F. (2008 ). Ab initio theory of excitons and optical properties for spin-polarized systems: application to antiferromagnetic MnO. Phys. Rev. B 77:184408

     Not in our library10.1103/physrevb.77.184408 (opens in a new tab)

447. 447.

     Rödl C. Furthmüller J. Bechstedt F. (2009 ). Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO. Phys. Rev. B 79:235114

     Not in our library10.1103/physrevb.79.235114 (opens in a new tab)

448. 448.

     Rödl C. Ruotsalainen K. O. Sottile F. Honkanen A.-P. Ablett J. M. Rueff J.-P. (2017 ). Low-energy electronic excitations and band-gap renormalization in CuO. Phys. Rev. B 95:195142

     Not in our library10.1103/physrevb.95.195142 (opens in a new tab)

449. 449.

     Rödl C. Sottile F. Reining L. (2015 ). Quasiparticle excitations in the photoemission spectrum of CuO from first principles: a GW study. Phys. Rev. B 91:045102

     Not in our library10.1103/physrevb.91.045102 (opens in a new tab)

450. 450.

     Rohlfing M. (2001 ). Quasiparticle spectrum and optical excitations of semiconductor surfaces. Appl. Phys. A 72:413

     Not in our library10.1007/s003390100754 (opens in a new tab)

451. 451.

     Rohlfing M. Krüger P. Pollmann J. (1995a ). Efficient scheme for GW quasiparticle band-structure calculations with applications to bulk Si and to the Si(001)-(2x1) surface. Phys. Rev. B 52, 1905–1917.

     Not in our library10.1103/physrevb.52.1905 (opens in a new tab)

452. 452.

     Rohlfing M. Krüger P. Pollmann J. (1995b ). Quasiparticle band structure of CdS. Phys. Rev. Lett. 75, 3489–3492.

     Not in our library10.1103/physrevlett.75.3489 (opens in a new tab)

453. 453.

     Rohlfing M. Krüger P. Pollmann J. (1996 ). Quasiparticle band structures of clean, hydrogen-, and sulfur-terminated Ge(001) surfaces. Phys. Rev. B 54, 13759–13766.

     Not in our library10.1103/physrevb.54.13759 (opens in a new tab)

454. 454.

     Rohlfing M. Krüger P. Pollmann J. (1997a ). Quasiparticle calculations of semicore states in Si, Ge, and CdS. Phys. Rev. B 56, R7065–R7068.

     Not in our library10.1103/physrevb.56.r7065 (opens in a new tab)

455. 455.

     Rohlfing M. Krüger P. Pollmann J. (1997b ). Quasiparticle calculations of surface core-level shifts. Phys. Rev. B 56, 2191–2197.

     Not in our library10.1103/physrevb.56.2191 (opens in a new tab)

456. 456.

     Rohlfing M. Krüger P. Pollmann J. (1998 ). Role of semicore d electrons in quasiparticle band-structure calculations. Phys. Rev. B 57, 6485–6492.

     Not in our library10.1103/physrevb.57.6485 (opens in a new tab)

457. 457.

     Rohlfing M. Louie S. G. (1998 ). Electron-hole excitations in semiconductors and insulators. Phys. Rev. Lett. 81, 2312–2315.

     Not in our library10.1103/physrevlett.81.2312 (opens in a new tab)

458. 458.

     Rohlfing M. Louie S. G. (1999 ). Excitons and Optical Spectrum of the Si(111)−(2 ×1) Surface. Phys. Rev. Lett. 83, 856–859.

     Not in our library10.1103/physrevlett.83.856 (opens in a new tab)

459. 459.

     Rohlfing M. Louie S. G. (2000 ). Electron-hole excitations and optical spectra from first principles. Phys. Rev. B 62, 4927–4944.

     Not in our library10.1103/physrevb.62.4927 (opens in a new tab)

460. 460.

     Rohlfing M. Wang N.-P. Krüger P. Pollmann J. (2003 ). Image states and excitons at insulator surfaces with negative electron affinity. Phys. Rev. Lett. 91:256802.

     Not in our library10.1103/physrevlett.91.256802 (opens in a new tab)

461. 461.

     Rojas H. N. Godby R. W. Needs R. J. (1995 ). Space-time method for ab initio calculations of self-energies and dielectric response functions of solids. Phys. Rev. Lett. 74:1827.

     Not in our library10.1103/physrevlett.74.1827 (opens in a new tab)

462. 462.

     Romaniello P. Bechstedt F. Reining L. (2012 ). Beyond the GW approximation: combining correlation channels. Phys. Rev. B 85:155131

     Not in our library10.1103/physrevb.85.155131 (opens in a new tab)

463. 463.

     Romaniello P. Guyot S. Reining L. (2009 ). The self-energy beyond GW: local and nonlocal vertex corrections. J. Chem. Phys. 131:154111.

     Not in our library10.1063/1.3249965 (opens in a new tab)

464. 464.

     Rossi R. Werner F. (2015 ). Skeleton series and multivaluedness of the self-energy functional in zero space-time dimensions. J. Phys. A 48:485202

     Not in our library10.1088/1751-8113/48/48/485202 (opens in a new tab)

465. 465.

     Rostgaard C. (2009 ). The projector augmented-wave method. arXiv: 0910.1921.

     Not in our library

466. 466.

     Rostgaard C. Jacobsen K. W. Thygesen K. S. (2010 ). Fully self-consistent GW calculations for molecules. Phys. Rev. B 81:085103

     Not in our library10.1103/physrevb.81.085103 (opens in a new tab)

467. 467.

     Rozzi C. A. Varsano D. Marini A. Gross E. K. U. Rubio A. (2006 ). Exact coulomb cutoff technique for supercell calculations. Phys. Rev. B 73:205119

     Not in our library10.1103/physrevb.73.205119 (opens in a new tab)

468. 468.

     Rudenko A. N. Yuan S. Katsnelson M. I. (2015 ). Toward a realistic description of multilayer black phosphorus: from GW approximation to large-scale tight-binding simulations. Phys. Rev. B 92:085419

     Not in our library10.1103/physrevb.92.085419 (opens in a new tab)

469. 469.

     Ruzsinszky A. Perdew J. P. Csonka G. I. Vydrov O. A. Scuseria G. E. (2006 ). Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals. J. Chem. Phys. 125:194112.

     Not in our library10.1063/1.2387954 (opens in a new tab)

470. 470.

     Şahin H. Cahangirov S. Topsakal M. Bekaroglu E. Akturk E. Senger R. T. (2009 ). Monolayer honeycomb structures of group-IV elements and III-V binary compounds: first-principles calculations. Phys. Rev. B 80:155453

     Not in our library10.1103/physrevb.80.155453 (opens in a new tab)

471. 471.

     Sakuma R. Friedrich C. Miyake T. Blügel S. Aryasetiawan F. (2011 ). GW calculations including spin-orbit coupling: application to Hg chalcogenides. Phys. Rev. B 84:085144

     Not in our library10.1103/physrevb.84.085144 (opens in a new tab)

472. 472.

     Sakuma R. Miyake T. Aryasetiawan F. (2012 ). Self-energy and spectral function of Ce within the GW approximation. Phys. Rev. B 86:245126

     Not in our library10.1103/physrevb.86.245126 (opens in a new tab)

473. 473.

     Sakuma R. Werner P. Aryasetiawan F. (2013 ). Electronic structure of SrVO3 within GW+DMFT. Phys. Rev. B 88:235110

     Not in our library10.1103/physrevb.88.235110 (opens in a new tab)

474. 474.

     Salpeter E. E. Bethe H. A. (1951 ). A relativistic equation for bound-state problems. Phys. Rev. 84, 1232–1242.

     Not in our library10.1103/physrev.84.1232 (opens in a new tab)

475. 475.

     Sato N. Seki K. Inokuchi H. (1981 ). Polarization energies of organic solids determined by ultraviolet photoelectron spectroscopy. J. Chem. Soc. 77, 1621–1633.

     Not in our library10.1039/f29817701621 (opens in a new tab)

476. 476.

     Scherpelz P. Govoni M. Hamada I. Galli G. (2016 ). Implementation and validation of fully relativistic GW calculations: spin orbit coupling in molecules, nanocrystals, and solids. J. Chem. Theory Comput. 12, 3523–3544.

     Not in our library10.1021/acs.jctc.6b00114 (opens in a new tab)

477. 477.

     Schindlmayr A. (1997 ). Violation of particle number conservation in the GW approximation. Phys. Rev. B 56:3528

     Not in our library10.1103/physrevb.56.3528 (opens in a new tab)

478. 478.

     Schleife A. Fuchs F. Rödl C. Furthmüller J. Bechstedt F. (2009 ). Band-structure and optical-transition parameters of wurtzite MgO, ZnO, and CdO from quasiparticle calculations. Phys. Status Solidi B 246, 2150–2153.

     Not in our library10.1002/pssb.200945204 (opens in a new tab)

479. 479.

     Schleife A. Neumann M. D. Esser N. Galazka Z. Gottwald A. Nixdorf J. (2018 ). Optical properties of In2O3 from experiment and first-principles theory: influence of lattice screening. New J. Phys. 20:053016

     Not in our library10.1088/1367-2630/aabeb0 (opens in a new tab)

480. 480.

     Schleife A. Varley J. B. Fuchs F. Rödl C. Bechstedt F. Rinke P. (2011 ). Tin dioxide from first principles: quasiparticle electronic states and optical properties. Phys. Rev. B 83:035116

     Not in our library10.1103/physrevb.83.035116 (opens in a new tab)

481. 481.

     Schlipf M. Lambert H. Zibouche N. Giustino F. (2019 ). SternheimerGW: a program for calculating GW quasiparticle band structures and spectral functions without unoccupied states. arXiv: 1812.03717.

     Not in our library

482. 482.

     Schmidt P. S. Patrick C. E. Thygesen K. S. (2017 ). Simple vertex correction improves GW band energies of bulk and two-dimensional crystals. Phys. Rev. B 96:205206

     Not in our library10.1103/physrevb.96.205206 (opens in a new tab)

483. 483.

     Schmidt W. G. Esser N. Frisch A. M. Vogt P. Bernholc J. Bechstedt F. (2000 ). Understanding reflectance anisotropy: surface-state signatures and bulk-related features in the optical spectrum of InP(001)(2 ×4). Phys. Rev. B 61, R16335–R16338.

     Not in our library10.1103/physrevb.61.r16335 (opens in a new tab)

484. 484.

     Schmidt W. G. Fattebert J. L. Bernholc J. Bechstedt F. (1999 ). Self-eenergy effects in the optical anisotropy of GaP(001). Surf. Rev. Lett. 6, 1159–1165.

     Not in our library10.1142/s0218625x99001281 (opens in a new tab)

485. 485.

     Schöne W.-D. Eguiluz A. G. (1998 ). Self-consistent calculations of quasiparticle states in metals and semiconductors. Phys. Rev. Lett. 81:1662

     Not in our library10.1103/physrevlett.81.1662 (opens in a new tab)

486. 486.

     Schwinger J. (1951 ). On the Green's functions of quantized fields. I. Proc. Natl. Acad. Sci. U.S.A. 37, 452–455.

     Not in our library10.1073/pnas.37.7.452 (opens in a new tab)

487. 487.

     Shaltaf R. Rignanese G.-M. X. Giustino F. Pasquarello A. (2008 ). Band offsets at the Si/SiO2 interface from many-body perturbation theory. Phys. Rev. Lett. 100:186401.

     Not in our library10.1103/physrevlett.100.186401 (opens in a new tab)

488. 488.

     Shang H. Raimbault N. Rinke P. Scheffler M. Rossi M. Carbogno C. (2018 ). All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New J. Phys. 20:073040

     Not in our library10.1088/1367-2630/aace6d (opens in a new tab)

489. 489.

     Sharifzadeh S. Biller A. Kronik L. Neaton J. B. (2012 ). Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles. Phys. Rev. B 85:125307

     Not in our library10.1103/physrevb.85.125307 (opens in a new tab)

490. 490.

     Sharifzadeh S. Wong C. Y. Wu H. Cotts B. L. Kronik L. Ginsberg N. S. (2015 ). Relating the physical structure and optoelectronic function of crystalline TIPS-pentacene. Adv. Funct. Mater. 25, 2038–2046.

     Not in our library10.1002/adfm.201403005 (opens in a new tab)

491. 491.

     Shi H. Pan H. Zhang Y.-W. Yakobson B. I. (2013 ). Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2. Phys. Rev. B 87:155304

     Not in our library10.1103/physrevb.87.155304 (opens in a new tab)

492. 492.

     Shih B.-C. Xue Y. Zhang P. Cohen M. L. Louie S. G. (2010 ). Quasiparticle band gap of ZnO: high accuracy from the conventional G0W0 approach. Phys. Rev. Lett. 105:146401

     Not in our library10.1103/physrevlett.105.146401 (opens in a new tab)

493. 493.

     Shirley E. L. (1996 ). Self-consistent GW and higher-order calculations of electron states in metals. Phys. Rev. B 54, 7758–7764.

     Not in our library10.1103/physrevb.54.7758 (opens in a new tab)

494. 494.

     Shirley E. L. Louie S. G. (1993 ). Electron excitations in solid C60: energy gap, band dispersions, and effects of orientational disorder. Phys. Rev. Lett. 71, 133–136.

     Not in our library10.1103/physrevlett.71.133 (opens in a new tab)

495. 495.

     Shirley E. L. Martin R. M. (1993a ). Many-body core-valence partitioning. Phys. Rev. B 47:15413.

     Not in our library10.1103/physrevb.47.15413 (opens in a new tab)

496. 496.

     Shirley E. L. Martin R. M. (1993b ). GW quasiparticle calculations in atoms. Phys. Rev. B 47, 15404–15412.

     Not in our library10.1103/physrevb.47.15404 (opens in a new tab)

497. 497.

     Shirley E. L. Martin R. M. Bachelet G. B. Ceperley D. M. (1990 ). Role of forms of exchange and correlation used in generating pseudopotentials. Phys. Rev. B 42:5057.

     Not in our library10.1103/physrevb.42.5057 (opens in a new tab)

498. 498.

     Shirley E. L. Zhu X. Louie S. G. (1997 ). Core polarization in solids: formulation and application to semiconductors. Phys. Rev. B 56:6648

     Not in our library10.1103/physrevb.56.6648 (opens in a new tab)

499. 499.

     Shishkin M. Kresse G. (2006a ). Implementation and performance of the frequency-dependent GW method within the PAW framework. Phys. Rev. B 74:035101

     Not in our library10.1103/physrevb.74.035101 (opens in a new tab)

500. 500.

     Shishkin M. Kresse G. (2006b ). Self-consistent GW calculations for semiconductors and insulators. Phys. Rev. B 75:235102

     Not in our library10.1103/physrevb.75.235102 (opens in a new tab)

501. 501.

     Siegbahn K. Nordling C. Johansson G. Hedman J. Hedén P. F. Hamrin K. (1969 ). ESCA Applied to Free Molecules. London: North-Holland Publishing Company Amsterdam.

     Not in our library

502. 502.

     Siegel D. A. Park C.-H. Hwang C. Deslippe J. Fedorov A. V. Louie S. G.. (2011 ). Many-body interactions in quasi-freestanding graphene. Proc. Natl. Acad. Sci. U.S.A. 108, 11365–11369.

     Not in our library10.1073/pnas.1100242108 (opens in a new tab)

503. 503.

     Singh D. (1991 ). Ground-state properties of lanthanum: treatment of extended-core states. Phys. Rev. B 43, 6388–6392.

     Not in our library10.1103/physrevb.43.6388 (opens in a new tab)

504. 504.

     Sklénard B. Dragoni A. Triozon F. Olevano V. (2018 ). Optical vs electronic gap of hafnia by ab initio Bethe-Salpeter equation. Appl. Phys. Lett. 113:172903

     Not in our library10.1063/1.5044631 (opens in a new tab)

505. 505.

     Slater J. C. (1937 ). Wave functions in a periodic potential. Phys. Rev. 51, 846–851.

     Not in our library10.1103/physrev.51.846 (opens in a new tab)

506. 506.

     Smith N. V. (1988 ). Inverse photoemission. Rep. Prog. Phys. 51:1227

     Not in our library10.1088/0034-4885/51/9/003 (opens in a new tab)

507. 507.

     Smondyrev M. A. (1986 ). Diagrams in the polaron model. Theor. Math. Phys. 68, 653–664.

     Not in our library10.1007/bf01017794 (opens in a new tab)

508. 508.

     Soininen J. A. Rehr J. J. Shirley E. L. (2003 ). Electron self-energy calculation using a general multi-pole approximation. J. Phys. 15, 2573–2586.

     Not in our library10.1088/0953-8984/15/17/312 (opens in a new tab)

509. 509.

     Soininen J. A. Rehr J. J. Shirley E. L. (2005 ). Multipole representation of the dielectric matrix. Phys. Scr. T115:243

     Not in our library10.1238/physica.topical.115a00243 (opens in a new tab)

510. 510.

     Sottile F. Olevano V. Reining L. (2003 ). Parameter-free calculation of response functions in time-dependent density-functional theory. Phys. Rev. Lett. 91:056402.

     Not in our library10.1103/physrevlett.91.056402 (opens in a new tab)

511. 511.

     Spataru C. D. Benedict L. X. Louie S. G. (2004a ). Ab initio calculation of band-gap renormalization in highly excited GaAs. Phys. Rev. B 69:205204

     Not in our library10.1103/physrevb.69.205204 (opens in a new tab)

512. 512.

     Spataru C. D. Hybertsen M. S. Louie S. G. Millis A. J. (2009 ). GW approach to Anderson model out of equilibrium: coulomb blockade and false hysteresis in the I−V characteristics. Phys. Rev. B 79:155110

     Not in our library10.1103/physrevb.79.155110 (opens in a new tab)

513. 513.

     Spataru C. D. Ismail-Beigi S. Benedict L. X. Louie S. G. (2004b ). Quasiparticle energies, excitonic effects and optical absorption spectra of small-diameter single-walled carbon nanotubes. Appl. Phys. A 78:1129

     Not in our library10.1007/s00339-003-2464-2 (opens in a new tab)

514. 514.

     Springer M. Aryasetiawan F. Karlsson K. (1998 ). First-principles T-matrix theory with application to the 6 eV satellite in Ni. Phys. Rev. Lett. 80, 2389–2392.

     Not in our library10.1103/physrevlett.80.2389 (opens in a new tab)

515. 515.

     Stan A. Dahlen N. E. van Leeuwen R. (2006 ). Fully self-consistent GW calculations for atoms and molecules. Europhys. Lett. 76:298

     Not in our library10.1209/epl/i2006-10266-6 (opens in a new tab)

516. 516.

     Stan A. Dahlen N. E. van Leeuwen R. (2009 ). Levels of self-consistency in the GW approximation. J. Chem. Phys. 130:114105.

     Not in our library10.1063/1.3089567 (opens in a new tab)

517. 517.

     Stan A. Romaniello P. Rigamonti S. Reining L. Berger J. A. (2015 ). Unphysical and physical solutions in many-body theories: from weak to strong correlation. New J. Phys. 17:093045

     Not in our library10.1088/1367-2630/17/9/093045 (opens in a new tab)

518. 518.

     Stankovski M. Antonius G. Waroquiers D. Miglio A. Dixit H. Sankaran K. (2011 ). G0W0 band gap of ZnO: Effects of plasmon-pole models. Phys. Rev. B 84:241201

     Not in our library10.1103/physrevb.84.241201 (opens in a new tab)

519. 519.

     Stefanucci G. Leeuwen R. V. (2013 ). Nonequilibrium Many-Body Theory of Quantum Systems. New York, NY: Cambridge University Press.

     Not in our library

520. 520.

     Steinkasserer L. E. M. Suhr S. Paulus B. (2016 ). Band-gap control in phosphorene/BN structures from first-principles calculations. Phys. Rev. B 94:125444

     Not in our library10.1103/physrevb.94.125444 (opens in a new tab)

521. 521.

     Sternheimer R. M. (1954 ). Electronic polarizabilities of ions from the hartree-fock wave functions. Phys. Rev. 96, 951–968.

     Not in our library10.1103/physrev.96.951 (opens in a new tab)

522. 522.

     Strange M. Rostgaard C. Häkkinen H. Thygesen K. S. (2011 ). Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions. Phys. Rev. B 83:115108

     Not in our library10.1103/physrevb.83.115108 (opens in a new tab)

523. 523.

     Strange M. Thygesen K. S. (2011 ). Towards quantitative accuracy in first-principles transport calculations: the GW method applied to alkane/gold junctions. Beilstein J. Nanotechnol. 2, 746–754.

     Not in our library10.3762/bjnano.2.82 (opens in a new tab)

524. 524.

     Strange M. Thygesen K. S. (2012 ). Image-charge-induced localization of molecular orbitals at metal-molecule interfaces: self-consistent GW calculations. Phys. Rev. B 86:195121

     Not in our library10.1103/physrevb.86.195121 (opens in a new tab)

525. 525.

     Streitenberger P. (1984a ). Effective exchange and correlation interaction and dielectric screening in the electron gas. A functional approach to the local-field correction. Phys. Status Solidi B 125, 681–692.

     Not in our library10.1002/pssb.2221250229 (opens in a new tab)

526. 526.

     Streitenberger P. (1984b ). Functional approach to the local-field effects in interacting electron systems. Phys. Lett. A 106, 57–60.

     Not in our library10.1016/0375-9601(84)90493-6 (opens in a new tab)

527. 527.

     Strinati G. (1982 ). Dynamical shift and broadening of core excitons in semiconductors. Phys. Rev. Lett. 49, 1519–1522.

     Not in our library10.1103/physrevlett.49.1519 (opens in a new tab)

528. 528.

     Strinati G. (1984 ). Effects of dynamical screening on resonances at inner-shell thresholds in semiconductors. Phys. Rev. B 29, 5718–5726.

     Not in our library10.1103/physrevb.29.5718 (opens in a new tab)

529. 529.

     Strinati G. (1988 ). Application of the Green's function method to the study of the optical properties of semiconductors. Riv. Nuovo Cimento (1978-1999) 11, 1–86.

     Not in our library10.1007/bf02725962 (opens in a new tab)

530. 530.

     Strinati G. Mattausch H. J. Hanke W. (1980 ). Dynamical correlation effects on the quasiparticle bloch states of a covalent crystal. Phys. Rev. Lett. 45, 290–294.

     Not in our library10.1103/physrevlett.45.290 (opens in a new tab)

531. 531.

     Strinati G. Mattausch H. J. Hanke W. (1982 ). Dynamical aspects of correlation corrections in a covalent crystal. Phys. Rev. B 25, 2867–2888.

     Not in our library10.1103/physrevb.25.2867 (opens in a new tab)

532. 532.

     Surh M. P. Northrup J. E. Louie S. G. (1988 ). Occupied quasiparticle bandwidth of potassium. Phys. Rev. B 38, 5976–5980.

     Not in our library10.1103/physrevb.38.5976 (opens in a new tab)

533. 533.

     Svane A. Christensen N. E. Gorczyca I. van Schilfgaarde M. Chantis A. N. Kotani T. (2010 ). Quasiparticle self-consistent GW theory of III-V nitride semiconductors: bands, gap bowing, and effective masses. Phys. Rev. B 82:115102

     Not in our library10.1103/physrevb.82.115102 (opens in a new tab)

534. 534.

     Szabo A. Ostlund N. S. (1989 ). Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. New York, NY: McGraw-Hill.

     Not in our library

535. 535.

     Talirz L. Söde H. Dumslaff T. Wang S. Sanchez-Valencia J. R. Liu J.. (2017 ). On-surface synthesis and characterization of 9-Atom wide armchair graphene nanoribbons. ACS Nano 11, 1380–1388.

     Not in our library10.1021/acsnano.6b06405 (opens in a new tab)

536. 536.

     Tamblyn I. Darancet P. Quek S. Y. Bonev S. A. Neaton J. B. (2011 ). Electronic energy level alignment at metal-molecule interfaces with a GW approach. Phys. Rev. B 84:201402

     Not in our library10.1103/physrevb.84.201402 (opens in a new tab)

537. 537.

     Tandetzky F. Dewhurst J. K. Sharma S. Gross E. K. U. (2015 ). Multiplicity of solutions to GW-type approximations. Phys. Rev. B 92:115125

     Not in our library10.1103/physrevb.92.115125 (opens in a new tab)

538. 538.

     Tarantino W. Romaniello P. Berger J. A. Reining L. (2017 ). Self-consistent Dyson equation and self-energy functionals: an analysis and illustration on the example of the Hubbard atom. Phys. Rev. B 96:045124

     Not in our library10.1103/physrevb.96.045124 (opens in a new tab)

539. 539.

     Thoss M. Evers F. (2018 ). Perspective: theory of quantum transport in molecular junctions. J. Chem. Phys. 148:030901.

     Not in our library10.1063/1.5003306 (opens in a new tab)

540. 540.

     Thygesen K. S. (2017 ). Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures. 2D Mater. 4:022004

     Not in our library10.1088/2053-1583/aa6432 (opens in a new tab)

541. 541.

     Thygesen K. S. Rubio A. (2008 ). Conserving GW scheme for nonequilibrium quantum transport in molecular contacts. Phys. Rev. B 77:115333

     Not in our library10.1103/physrevb.77.115333 (opens in a new tab)

542. 542.

     Thygesen K. S. Rubio A. (2009 ). Renormalization of molecular quasiparticle levels at metal-molecule interfaces: trends across binding regimes. Phys. Rev. Lett. 102:046802.

     Not in our library10.1103/physrevlett.102.046802 (opens in a new tab)

543. 543.

     Tiago M. L. Chelikowsky J. R. (2006 ). Optical excitations in organic molecules, clusters, and defects studied by first-principles Green's function methods. Phys. Rev. B 73:205334

     Not in our library10.1103/physrevb.73.205334 (opens in a new tab)

544. 544.

     Tiago M. L. Ismail-Beigi S. Louie S. G. (2003a ). Effect of semicore orbitals on the electronic band gaps of Si, Ge and GaAs within the GW approximation. Phys. Rev. B 69:125212

     Not in our library10.1103/physrevb.69.125212 (opens in a new tab)

545. 545.

     Tiago M. L. Northrup J. E. Louie S. G. (2003b ). Ab initio calculation of the electronic and optical properties of solid pentacene. Phys. Rev. B 67:115212

     Not in our library10.1103/physrevb.67.115212 (opens in a new tab)

546. 546.

     Tkatchenko A. Scheffler M. (2009 ). Accurate molecular Van Der Waals interactions from ground-state electron density and free-atom reference data. Phys. Rev. Lett. 102:073005.

     Not in our library10.1103/physrevlett.102.073005 (opens in a new tab)

547. 547.

     Tomczak J. M. Casula M. Miyake T. Aryasetiawan F. Biermann S. (2012 ). Combined GW and dynamical mean-field theory: dynamical screening effects in transition metal oxides. EPL 100:67001

     Not in our library10.1209/0295-5075/100/67001 (opens in a new tab)

548. 548.

     Tomczak J. M. Casula M. Miyake T. Biermann S. (2014 ). Asymmetry in band widening and quasiparticle lifetimes in SrVO3: competition between screened exchange and local correlations from combined GW and dynamical mean-field theory GW+DMFT. Phys. Rev. B 90:165138

     Not in our library10.1103/physrevb.90.165138 (opens in a new tab)

549. 549.

     Tomczak J. M. Liu P. Toschi A. Kresse G. Held K. (2017 ). Merging GW with DMFT and non-local correlations beyond. Eur. Phys. J. Special Topics 226, 2565–2590.

     Not in our library10.1140/epjst/e2017-70053-1 (opens in a new tab)

550. 550.

     Tran V. Soklaski R. Liang Y. Yang L. (2014 ). Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus. Phys. Rev. B 89:235319

     Not in our library10.1103/physrevb.89.235319 (opens in a new tab)

551. 551.

     Trevisanutto P. E. Giorgetti C. Reining L. Ladisa M. Olevano V. (2008 ). Ab Initio GW Many-Body Effects in Graphene. Phys. Rev. Lett. 101:226405.

     Not in our library10.1103/physrevlett.101.226405 (opens in a new tab)

552. 552.

     Troullier N. Martins J. L. (1991 ). Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43:1993

     Not in our library10.1103/physrevb.43.1993 (opens in a new tab)

553. 553.

     Tse J. S. Klug D. D. Yao Y. Desgreniers S. (2008 ). Electronic structure of ϵ-oxygen at high pressure: GW calculations. Phys. Rev. B 78:132101

     Not in our library10.1103/physrevb.78.132101 (opens in a new tab)

554. 554.

     Ugeda M. M. Bradley A. J. Shi S.-F. da Jornada F. H. Zhang Y. Qiu D. Y.. (2014 ). Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor. Nat. Mat. 13:1091.

     Not in our library10.1038/nmat4061 (opens in a new tab)

555. 555.

     Umari P. Mosconi E. Angelis F. D. (2014 ). Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications. Sci. Rep. 4:4467.

     Not in our library10.1038/srep04467 (opens in a new tab)

556. 556.

     Umari P. Stenuit G. Baroni S. (2009 ). Optimal representation of the polarization propagator for large-scale GW calculations. Phys. Rev. B 79:201104

     Not in our library10.1103/physrevb.79.201104 (opens in a new tab)

557. 557.

     Umari P. Stenuit G. Baroni S. (2010 ). GW quasiparticle spectra from occupied states only. Phys. Rev. B 81:115104

     Not in our library10.1103/physrevb.81.115104 (opens in a new tab)

558. 558.

     Vahtras O. Almlöf J. Feyereisen M. W. (1993 ). Integral approximations for LCAO-SCF calculations. Chem. Phys. Lett. 213, 514–518.

     Not in our library10.1016/0009-2614(93)89151-7 (opens in a new tab)

559. 559.

     van Schilfgaarde M. Kotani T. Faleev S. (2006 ). Quasiparticle self-consistent GW theory. Phys. Rev. Lett. 96:226402.

     Not in our library10.1103/physrevlett.96.226402 (opens in a new tab)

560. 560.

     van Setten M. J. Caruso F. Sharifzadeh S. Ren X. Scheffler M. Liu F.. (2015 ). GW100: benchmarking G0W0 for molecular systems. J. Chem. Theory Comput. 11, 5665–5687.

     Not in our library10.1021/acs.jctc.5b00453 (opens in a new tab)

561. 561.

     van Setten M. J. Giantomassi M. Bousquet E. Verstraete M. Hamann D. X. Rignanese G.-M. (2018 ). The PseudoDojo: training and grading a 85 element optimized norm-conserving pseudopotential table. Comput. Phys. Commun. 226, 39–54.

     Not in our library10.1016/j.cpc.2018.01.012 (opens in a new tab)

562. 562.

     van Setten M. J. Giantomassi M. X. Rignanese G.-M. Hautier G. (2017 ). Automation methodologies and large-scale validation for GW: towards high-throughput GW calculations. Phys. Rev. B 96:155207

     Not in our library10.1103/physrevb.96.155207 (opens in a new tab)

563. 563.

     van Setten M. J. Weigend F. Evers F. (2013 ). The GW-method for quantum chemistry applications: theory and implementation. J. Chem. Theory Comput. 9, 232–246.

     Not in our library10.1021/ct300648t (opens in a new tab)

564. 564.

     Véril M. Romaniello P. Berger J. A. Loos P.-F. (2018 ). Unphysical discontinuities in GW methods. J. Chem. Theory Comput. 14, 5220–5228.

     Not in our library10.1021/acs.jctc.8b00745 (opens in a new tab)

565. 565.

     Vidberg H. J. Serene J. W. (1977 ). Solving the Eliashberg equations by means of N-point Padé approximants. J. Low Temp. Phys. 29, 179–192.

     Not in our library

566. 566.

     Vlček V. Rabani E. Neuhauser D. Baer R. (2017 ). Stochastic GW calculations for molecules. J. Chem. Theory Comput. 13, 4997–5003.

     Not in our library10.1007/bf00655090 (opens in a new tab)

567. 567.

     von Barth U. Holm B. (1996 ). Self-consistent GW results for the electron gas: Fixed screened potential W within the random-phase approximation. Phys. Rev. B 54, 8411–8419.

     Not in our library10.1103/physrevb.54.8411 (opens in a new tab)

568. 568.

     von der Linden W. Horsch P. (1988 ). Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators. Phys. Rev. B 37, 8351–8362.

     Not in our library10.1103/physrevb.37.8351 (opens in a new tab)

569. 569.

     Vučičević J. Wentzell N. Ferrero M. Parcollet O. (2018 ). Practical consequences of the Luttinger-Ward functional multivaluedness for cluster DMFT methods. Phys. Rev. B 97:125141

     Not in our library10.1103/physrevb.97.125141 (opens in a new tab)

570. 570.

     Wallace P. R. (1947 ). The band theory of graphite. Phys. Rev. 71, 622–634.

     Not in our library10.1103/physrev.71.622 (opens in a new tab)

571. 571.

     Wang N.-P. Rohlfing M. Krüger P. Pollmann J. (2003 ). Quasiparticle band structure and optical spectrum of LiF(001). Phys. Rev. B 67:115111

     Not in our library10.1103/physrevb.67.115111 (opens in a new tab)

572. 572.

     Wang R. Xu M.-S. Pi X.-D. (2015 ). Chemical modification of silicene. Chin. Phys. B 24:086807

     Not in our library10.1088/1674-1056/24/8/086807 (opens in a new tab)

573. 573.
     Giant edge state splitting at atomically precise graphene zigzag edges · 2016

     No notice
574. 574.

     Wang X. Wu Z. (2017 ). Intrinsic magnetism and spontaneous band gap opening in bilayer silicene and germanene. Phys. Chem. Chem. Phys. 19, 2148–2152.

     Not in our library10.1039/c6cp07184h (opens in a new tab)

575. 575.

     Wang Y. Shi S. (2010 ). Structural and electronic properties of monolayer hydrogenated honeycomb III-V sheets from first-principles. Solid State Commun. 150, 1473–1478.

     Not in our library10.1016/j.ssc.2010.05.031 (opens in a new tab)

576. 576.

     Weber J. Janotti A. Rinke P. Van de Walle C. G. (2007 ). Dangling-bond defects and hydrogen passivation in germanium. Appl. Phys. Lett. 91:142101

     Not in our library10.1063/1.2793184 (opens in a new tab)

577. 577.

     Wei W. Dai Y. Huang B. Jacob T. (2013 ). Many-body effects in silicene, silicane, germanene and germanane. Phys. Chem. Chem. Phys. 15, 8789–8794.

     Not in our library10.1039/c3cp51078f (opens in a new tab)

578. 578.

     Wei W. Jacob T. (2013a ). Electronic and optical properties of fluorinated graphene: a many-body perturbation theory study. Phys. Rev. B 87:115431

     Not in our library10.1103/physrevb.87.115431 (opens in a new tab)

579. 579.

     Wei W. Jacob T. (2013b ). Strong many-body effects in silicene-based structures. Phys. Rev. B 88:045203

     Not in our library10.1103/physrevb.88.045203 (opens in a new tab)

580. 580.

     Weigend F. Ahlrichs R. (2005 ). Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Phys. Chem. Chem. Phys. 7, 3297–3305.

     Not in our library10.1039/b508541a (opens in a new tab)

581. 581.

     Weinelt M. Kutschera M. Fauster T. Rohlfing M. (2004 ). Dynamics of exciton formation at the Si(100) c(4 ×2) surface. Phys. Rev. Lett. 92:126801

     Not in our library10.1103/physrevlett.92.126801 (opens in a new tab)

582. 582.

     White I. D. Godby R. W. Rieger M. M. Needs R. J. (1997 ). Dynamic image potential at an Al(111) surface. Phys. Rev. Lett. 80:4265

     Not in our library10.1103/physrevlett.80.4265 (opens in a new tab)

583. 583.

     Wigner E. Huntington H. B. (1935 ). On the possibility of a metallic modification of hydrogen. J. Chem. Phys. 3, 764–770.

     Not in our library10.1063/1.1749590 (opens in a new tab)

584. 584.

     Wilhelm J. Ben M. D. Hutter J. (2016 ). GW in the Gaussian and plane waves scheme with application to linear acenes. J. Chem. Theory Comput. 12, 3623–3635.

     Not in our library10.1021/acs.jctc.6b00380 (opens in a new tab)

585. 585.

     Wilhelm J. Golze D. Talirz L. Hutter J. Pignedoli C. A. (2018 ). Toward GW calculations on thousands of atoms. J. Phys. Chem. Lett. 9, 306–312.

     Not in our library10.1021/acs.jpclett.7b02740 (opens in a new tab)

586. 586.

     Wilhelm J. Hutter J. (2017 ). Periodic GW calculations in the Gaussian and plane-waves scheme. Phys. Rev. B 95:235123

     Not in our library10.1103/physrevb.95.235123 (opens in a new tab)

587. 587.

     Wilson A. K. Mourik T. V. Dunning T. H. (1996 ). Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon. J. Mol. Struct. (Theochem) 388, 339–349.

     Not in our library10.1016/s0166-1280(96)04689-1 (opens in a new tab)

588. 588.

     Wilson H. F. Gygi F. Galli G. (2008 ). Efficient iterative method for calculations of dielectric matrices. Phys. Rev. B 78:113303

     Not in our library10.1103/physrevb.78.113303 (opens in a new tab)

589. 589.

     Wilson H. F. Lu D. Gygi F. Galli G. (2009 ). Iterative calculations of dielectric eigenvalue spectra. Phys. Rev. B 79:245106

     Not in our library10.1103/physrevb.79.245106 (opens in a new tab)

590. 590.

     Wimmer E. Krakauer H. Weinert M. Freeman A. J. (1981 ). Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule. Phys. Rev. B 24, 864–875.

     Not in our library10.1103/physrevb.24.864 (opens in a new tab)

591. 591.

     Winther K. T. Thygesen K. S. (2017 ). Band structure engineering in van der Waals heterostructures via dielectric screening: the GΔW method. 2D Mater. 4:025059

     Not in our library10.1088/2053-1583/aa6531 (opens in a new tab)

592. 592.

     Wippermann S. Vörös M. Gali A. Gygi F. Zimanyi G. T. Galli G. (2014 ). Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS. Phys. Rev. Lett. 112:106801.

     Not in our library10.1103/physrevlett.112.106801 (opens in a new tab)

593. 593.

     Wirtz L. Marini A. Rubio A. (2005 ). Optical absorption of hexagonal boron nitride and BN nanotubes. AIP Conf. Proc. 786, 391–395.

     Not in our library10.1063/1.2103894 (opens in a new tab)

594. 594.

     Wiser N. (1963 ). Dielectric constant with local field effect included. Phys. Rev. 129:62

     Not in our library10.1103/physrev.129.62 (opens in a new tab)

595. 595.

     Yan J.-A. Gao S.-P. Stein R. Coard G. (2015 ). Tuning the electronic structure of silicene and germanene by biaxial strain and electric field. Phys. Rev. B 91:245403

     Not in our library10.1103/physrevb.91.245403 (opens in a new tab)

596. 596.

     Yan Q. Rinke P. Winkelnkemper M. Qteish A. Bimberg D. Scheffler M. (2011 ). Band parameters and strain effects in ZnO and group-III nitrides. Semicond. Sci. Technol. 26:014037

     Not in our library10.1088/0268-1242/26/1/014037 (opens in a new tab)

597. 597.

     Yan Q. Rinke P. Winkelnkemper M. Qteish A. Bimberg D. Scheffler M. (2012 ). Strain effects and band parameters in MgO, ZnO, and CdO. Appl. Phys. Lett. 101:152105

     Not in our library10.1063/1.4759107 (opens in a new tab)

598. 598.

     Yanagisawa S. Hamada I. (2017 ). Determination of geometric and electronic structures of organic crystals from first principles: role of the molecular configuration on the electronic structure. J. Appl. Phys. 121:045501

     Not in our library10.1063/1.4974844 (opens in a new tab)

599. 599.

     Yanagisawa S. Morikawa Y. Schindlmayr A. (2013 ). HOMO band dispersion of crystalline rubrene: effects of self-energy corrections within the GW approximation. Phys. Rev. B 88:115438

     Not in our library10.1103/physrevb.88.115438 (opens in a new tab)

600. 600.

     Yanagisawa S. Morikawa Y. Schindlmayr A. (2014 ). Theoretical investigation of the band structure of picene single crystals within the GW approximation. Jpn. J. Appl. Phys. 53:05FY02.

     Not in our library10.7567/jjap.53.05fy02 (opens in a new tab)

601. 601.

     Yang Y. (2017 ). Unexpected robustness of the band gaps of TiO2 under high pressures. J. Phys. Commun. 1:055014

     Not in our library10.1088/2399-6528/aa97c6 (opens in a new tab)

602. 602.

     Yi Z. Ma Y. Rohlfing M. Silkin V. M. Chulkov E. V. (2010 ). Quasiparticle band structures and lifetimes in noble metals using Gaussian orbital basis sets. Phys. Rev. B 81:125125

     Not in our library10.1103/physrevb.81.125125 (opens in a new tab)

603. 603.

     Zgid D. Gull E. Chan G. K.-L. (2012 ). Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory. Phys. Rev. B 86:165128

     Not in our library10.1103/physrevb.86.165128 (opens in a new tab)

604. 604.

     Zhang C. Gong C. Nie Y. Min K.-A. Liang C. Oh Y. J. (2016 ). Systematic study of electronic structure and band alignment of monolayer transition metal dichalcogenides in Van der Waals heterostructures. 2D Mater. 4:015026

     Not in our library10.1088/2053-1583/4/1/015026 (opens in a new tab)

605. 605.

     Zhang D. Su N. Q. Yang W. (2017 ). Accurate quasiparticle spectra from the T-matrix self-energy and the particle-particle random phase approximation. J. Phys. Chem. Lett. 8, 3223–3227.

     Not in our library10.1021/acs.jpclett.7b01275 (opens in a new tab)

606. 606.

     Zhou J. S. Gatti M. Kas J. J. Rehr J. J. Reining L. (2018 ). Cumulant Green's function calculations of plasmon satellites in bulk sodium: Influence of screening and the crystal environment. Phys. Rev. B 97:035137

     Not in our library10.1103/physrevb.97.035137 (opens in a new tab)

607. 607.

     Zhou J. S. Kas J. J. Sponza L. Reshetnyak I. Guzzo M. Giorgetti C.. (2015 ). Dynamical effects in electron spectroscopy. J. Chem. Phys. 143:184109.

     Not in our library10.1063/1.4934965 (opens in a new tab)

608. 608.

     Zhukov V. P. Chulkov E. V. Echenique P. M. (2004 ). Lifetimes of excited electrons in Fe And Ni: first-principles GW and the T-matrix theory. Phys. Rev. Lett. 93:096401.

     Not in our library10.1103/physrevlett.93.096401 (opens in a new tab)

609. 609.

     Zhukov V. P. Chulkov E. V. Echenique P. M. (2005 ). GW+T theory of excited electron lifetimes in metals. Phys. Rev. B 72:155109

     Not in our library10.1103/physrevb.72.155109 (opens in a new tab)

610. 610.

     Zhukov V. P. Chulkov E. V. Echenique P. M. (2006 ). Lifetimes and inelastic mean free path of low-energy excited electrons in Fe, Ni, Pt, and Au: Ab initio GW+T calculations. Phys. Rev. B 73:125105

     Not in our library10.1103/physrevb.73.125105 (opens in a new tab)

611. 611.

     Zoppi L. Martin-Samos L. Baldridge K. K. (2011 ). Effect of molecular packing on corannulene-based materials electroluminescence. J. Am. Chem. Soc. 133, 14002–14009.

     Not in our library10.1021/ja2040688 (opens in a new tab)

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