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.

Full text

Its licence does not allow us to show the full text. Read it at PubMed Central:

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)

Cited by papers we hold 1

• Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling · 2020
  No notice

Questions about this paper

Reads

A person counts once a day per paper. We keep no cookie and no address: a reader is a hash that changes every day. Any month under five reads shows no number.