Electronic band structure from first-principles Green’s function approach: theory and implementations

Abstract

Electronic band structure is one of the most important intrinsic properties of a material, and is in particular crucial in electronic, photo-electronic and photo- catalytic applications. Kohn-Sham Density-functional theory (KS-DFT) within currently available local or semi-local approximations to the exchange-correlation energy functional is problematic for the description of electronic band structure. Many-body perturbation theory based on Green’s function (GF) provides a rigorous framework to describe excited-state properties of materials. The central ingredient of the GF-based many-body perturbation theory is the exchange- correlation self-energy, which accounts for all non-classical electron-electron interaction effects beyond the Hartree theory, and formally can be obtained by solving a set of complicated integro-differential equations, named Hedin’s equations. The GW approximation, in which the self-energy is simply a product of Green’s function and the screened Coulomb interaction (W), is currently the most accurate first-principles approach to describe electronic band structure properties of extended systems. Compared to KS-DFT, the computational efforts required for GW calculations are much larger. Various numerical techniques or approximations have been developed to apply GW for realistic systems. In this paper, we give an overview of the theory of first-principles Green’s function approach in the GW approximation and review the state of the art for the implementation of GW in different representations and with different treatment of the frequency dependence. It is hoped that further methodological developments will be inspired by this work so that the approach can be applied to more complicated and scientifically more interesting systems.

Keywords

electronic band structure / many-body perturbation theory / GW approximation

References

[1] Hüfner, S., Photoelectron Spectroscopy: Prinples and Applications 3rd ed. Berlin: Springer, 2003

[2] Onida, G.; Rubio, A., Rev. Mod. Phys. 2002, 74, 601-659

[3] Yu, P. Y.; Cardona, M., Fundamentals of semiconductors: physics and materials properties 3rd ed. Berlin: Springer, 2001

[4] Parr, R. G.; Yang, W., Density-Functional Theory of Atoms and MoleculesNew York: Oxford University Press, 1989

[5] Dreizler, R. M.; Gross, E. K. U., Density Functional Theory: An Approach to the Quantum Many-Body ProblemBerlin: Springer-Verlag, 1990

[6] Martin, R. M., Electronic Structure: Basic Theory and Practical Methods, Cambridge UK: Cambridge University Press, 2004

[7] Aryasetiawan, F., in Anisimov, V. I., ed., Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation Gordon and Breach Science Publishers, 2000 (1)

[8] Fetter, A. L.; Walecka, J. D., Quantum theory of many-particle systems McGraw-Hill, New York, 1971

[9] Hedin, L.; Lundqvist, B. I., Solid State Phys. 1969, 23, 1-181

[10] Hedin, L., Phys. Rev.1965, 139, A796-A823

[11] Aryasetiawan, F.; Gunnarsson, O., Rep. Prog. Phys. 1998, 61, 237-312

[12] Hybertsen, M. S.; Louie, S. G., Phys. Rev. B1986, 34, 5390-5413

[13] Godby, R. W.; Schlüter, M.; Sham, L. J., Phys. Rev. B1988, 37, 10159-10175

[14] Faleev, S. V.; van Schilfgaarde, M.; Kotani, T., Phys. Rev. Lett.2004, 93, 126406

[15] Bruneval, F.; Vast, N.; Reining, L., Phys. Rev. B2006, 74, 045102

[16] Shishkin, M.; Marsman, M.; Kresse, G., Phys. Rev. Lett.2007, 99, 246403

[17] Bruneval, F.; Gonze, X., Phys. Rev. B2008, 78, 085125

[18] Hamann, D. R.; Vanderbilt, D., Phys. Rev. B2009, 79, 045109

[19] Berger, J. A.; Reining, L.; Sottile, F., Phys. Rev. B2010, 82, 2010

[20] Umari, P.; Stenuit, G.; Baroni, S., Phys. Rev. B2010, 81, 115104

[21] Samsonidze, G.; Jain, M.; Deslippe, J.; Cohen, M. L.; Louie, S. G., Phys. Rev. Lett.2011, 107, 186404

[22] Jiang, H.; Gomez-Abal, R.; Rinke, P.; Scheffler, M., Phys. Rev. B2010, 81, 085119

[23] Inkson, J. C., Many-body theory of solids: An IntroductionNew York: Plenum, 1983

[24] Jiang, H.Acta., Acta.Phys. Chim. Sin2010, 26, 1017

[25] Arfken, G. B.; Weber, H. J., Mathematical Methods for Physicists ed. 5th ed. Academic Press, 2001

[26] Linderberg, J., Öhrn Propagators in Quantum Chemistry 2nd ed. John Wiley & Sons, 2004

[27] Zakrzewski, V. G.; Dolgounitcheva, O.; Zakjevskii, A. V.; Ortiz, J. V., Ann. Rep. Comput. Chem2010, 6, 79-94

[28] Shishkin, M.; Kresse, G., Phys. Rev. B2007, 75, 235102

[29] Baldereschi, A.; Tosatti, E., Solid State Commun. 1979, 29, 131-135

[30] Godby, R. W.; Schlüter, M.; Sham, L. J., Phys. Rev. B1987, 36, 6497-6500

[31] Rojas, H. N.; Godby, R. W.; Needs, R. J., Phys. Rev. Lett.1995, 74, 1827-1830

[32] Rieger, M. M.; Steinbeck, L.; White, I. D.; Rojas, H. N.; Godby, R. W., Comput. Phys. Commun.1999, 117, 211-228

[33] Rohlfing, M.; Krüger, P.; Pollmann, J., Phys. Rev. Lett.1995, 75, 3489-3492

[34] Blase, X.; Attaccalite, C.; Olevano, V.prb, 2011, 83: 115103

[35] Helgaker, T.; Jorgensen, P.; Olsen, J., Molecular Electronic-Structure Theory John Wiley & Sons, 2000

[36] Foerster, D.; Koval, P.; Sanchez-Portal, D. J., Chem. Phys.2011, 135, 074105

[37] Gómez-Abal, R.; Li, X.; Scheffler, M.; Ambrosch-Draxl, C., Phys. Rev. Lett.2008, 101, 106404

[38] Li, X., All-Electron G0W0 code based on FP-(L)APW+lo and applications Ph.D. thesis Free University of Berlin, 2008

[39] Li, G. L.; Yin, Z., Phys. Chem. Phys. Chem2011, 13, 2824

[40] Aryasetiawan, F., Phys. Rev. B1992, 46, 13051-13064

[41] Kotani, T.; van Schilfgaarde, M., Solid State Commun.2002, 121, 461-465

[42] Friedrich, C.; Schindlmayr, A.; Blügel, S.; Kotani, T., Phys. Rev. B2006, 74, 045104

[43] Friedrich, C.; Blügel, S.; Schindlmayr, A.prb, 2010, 81: 125102

[44] Aryasetiawan, F.; Gunnarsson, O., Phys. Rev. B1994, 49, 16214-16222

[45] Andersen, O. K., Phys. Rev. B1975, 12, 3060-3083

[46] Aulbur, W. G.; Jönsson, L.; Wilkins, J. W., Solid State Phys.2000, 54, 1-218

[47] Gatti, M.; Bruneval, F.; Olevano, V.; Reining, L., Phys. Rev. Lett.2007, 99, 266402

[48] Vidal, J.; Botti, S.; Olsson, P.; Guillemoles, J.-F.; Reining, L. prl, 2010, 104: 056401

[49] Vidal, J.; Trani, F.; Bruneval, F.; Marques, M. A. L.; Botti, S.prl, 2010, 104: 136401

[50] Botti, S.; Kammerlander, D.; Marques, M. A. L.apl, 2011, 98: 241915

[51] Gygi, F.; Baldereschi, A., Phys. Rev. Lett.1989, 62, 2160-2163

[52] Massidda, S.; Continenza, A.; Posternak, M.; Baldereschi, A., Phys. Rev. Lett.1995, 74, 2323-2326

[53] Massidda, S.; Continenza, A.; Posternak, M.; Baldereschi, A., Phys. Rev. B1997, 55, 13494-13502

[54] Continenza, A.; Massidda, S.; Posternak, M., Phys. Rev. B1999, 60, 15699-15704

[55] Johnson, D. J., Phys. Rev. B1974, 9, 4475-4484

[56] Godby, R. W.; Needs, R. J.prl, 1989, 62: 1169

[57] von der Linden, W.; Horsch, P., Phys. Rev. B1988, 37, 8351-8362

[58] Engel, G. E.; Farid, B., Phys. Rev. B1993, 47, 15931-15934

[59] Jiang, H.; Engel, E. J., Chem. Phys.2007, 127, 184108

[60] Shishkin, M.; Kresse, G., Phys. Rev. B2006, 74, 035101

[61] Szabo, A.; Ostlund, N. S., Modern Quantum ChemistryNew York: McGraw-Hill, 1989

[62] Rinke, P.; Qteish, A.; Neugebauer, J.; Freysoldt, C.; Scheffler, M., N. J. Phys.2005, 7, 126

[63] Rinke, P.; Qteish, A.; Neugebauer, J.; Scheffler, M.phys. stat. sol. (b), 2008, 245: 929

[64] Miyake, T.; Zhang, P.; Cohen, M. L.; Louie, S. G., Phys. Rev. B2006, 74, 245213

[65] Jiang, H.; Gomez-Abal, R. I.; Rinke, P.; Scheffler, M., Phys. Rev. Lett.2009, 102, 126403

[66] Jiang, H.; Gomez-Abal, R. I.; Rinke, P.; Scheffler, M., Phys. Rev. B2010, 82, 045108

[67] Rödl, C.; Fuchs, F.; Furthmüller, J.; Bechstedt, F., Phys. Rev. B2008, 77, 184408

[68] Caramella, L.; Onida, G.; Finocchi, F.; Reining, L.; Sottile, F., Phys. Rev. B2007, 75, 205405

[69] Schütz, M.; Hetzer, G.; Werner, H. J., J. Chem. Phys.1999, 111, 5691

[70] Ayala, P. Y.; Scuseria, G. E. J., Chem. Phys.1999, 110, 3660

[71] Chiodo, L.; Garcia-Lastra, J. M.; Iacomino, A.; Ossicini, S.; Zhao, J.; Petek, H.; Rubio, A.prb, 2010, 82: 045207

[72] Kang, W.; Hybertsen, M. S., Phys. Rev. B2010, 82, 085203

[73] Wang, H.; Wu, F.; Jiang, H. J., PhysChemComm2011, 115, 16180

Acknowledgements

The author acknowledges Dr. Ricardo I. Gomez-Abal, Dr. Patrick Rinke and Prof. Matthias Scheffler for the fruitful collaborations during the stay at Fritz-Haber Insitut-der-MPG as a postdoc. The author also thanks Prof. Claudia Ambrosch-Draxel, Prof. E. K. U. Gross, Dr. Xinguo Ren and Dr. Xinzheng Li for helpful discussions. This work was partly supported by NSFC (Project No. 20973009).

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