|
|
Electronic band structure from first-principles Green’s function approach: theory and implementations |
Hong JIANG() |
Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Rare Earth Material Chemistry and Application, Institute of Theoretical and Computational Chemistry, College of Chemistry, Peking University, 100871 Beijing, China |
|
|
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
|
Corresponding Author(s):
JIANG Hong,Email:h.jiang@pku.edu.cn
|
Issue Date: 05 December 2011
|
|
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 doi: 10.1103/RevModPhys.74.601
|
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 doi: 10.1016/S0081-1947(08)60615-3
|
10 |
Hedin, L., Phys. Rev. 1965, 139, A796-A823 doi: 10.1103/PhysRev.139.A796
|
11 |
Aryasetiawan, F.; Gunnarsson, O., Rep. Prog. Phys . 1998, 61, 237-312 doi: 10.1088/0034-4885/61/3/002
|
12 |
Hybertsen, M. S.; Louie, S. G., Phys. Rev. B 1986, 34, 5390-5413 doi: 10.1103/PhysRevB.34.5390
|
13 |
Godby, R. W.; Schlüter, M.; Sham, L. J., Phys. Rev. B 1988, 37, 10159-10175 doi: 10.1103/PhysRevB.37.10159
|
14 |
Faleev, S. V.; van Schilfgaarde, M.; Kotani, T., Phys. Rev. Lett. 2004, 93, 126406 doi: 10.1103/PhysRevLett.93.126406 pmid:15447292
|
15 |
Bruneval, F.; Vast, N.; Reining, L., Phys. Rev. B 2006, 74, 045102 doi: 10.1103/PhysRevB.74.045102
|
16 |
Shishkin, M.; Marsman, M.; Kresse, G., Phys. Rev. Lett. 2007, 99, 246403 doi: 10.1103/PhysRevLett.99.246403 pmid:18233465
|
17 |
Bruneval, F.; Gonze, X., Phys. Rev. B 2008, 78, 085125 doi: 10.1103/PhysRevB.78.085125
|
18 |
Hamann, D. R.; Vanderbilt, D., Phys. Rev. B 2009, 79, 045109 doi: 10.1103/PhysRevB.79.045109
|
19 |
Berger, J. A.; Reining, L.; Sottile, F., Phys. Rev. B 2010, 82, 2010
|
20 |
Umari, P.; Stenuit, G.; Baroni, S., Phys. Rev. B 2010, 81, 115104 doi: 10.1103/PhysRevB.81.115104
|
21 |
Samsonidze, G.; Jain, M.; Deslippe, J.; Cohen, M. L.; Louie, S. G., Phys. Rev. Lett. 2011, 107, 186404 doi: 10.1103/PhysRevLett.107.186404 pmid:22107653
|
22 |
Jiang, H.; Gomez-Abal, R.; Rinke, P.; Scheffler, M., Phys. Rev. B 2010, 81, 085119 doi: 10.1103/PhysRevB.81.085119
|
23 |
Inkson, J. C., Many-body theory of solids: An IntroductionNew York: Plenum, 1983
|
24 |
Jiang, H.Acta., Acta.Phys. Chim. Sin 2010, 26, 1017
|
25 |
Arfken, G. B.; Weber, H. J., Mathematical Methods for Physicists ed. 5th ed. Academic Press , 2001
|
26 |
Linderberg, J., ?hrn 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. Chem 2010, 6, 79-94 doi: 10.1016/S1574-1400(10)06006-8
|
28 |
Shishkin, M.; Kresse, G., Phys. Rev. B 2007, 75, 235102 doi: 10.1103/PhysRevB.75.235102
|
29 |
Baldereschi, A.; Tosatti, E., Solid State Commun . 1979, 29, 131-135 doi: 10.1016/0038-1098(79)91022-6
|
30 |
Godby, R. W.; Schlüter, M.; Sham, L. J., Phys. Rev. B 1987, 36, 6497-6500 doi: 10.1103/PhysRevB.36.6497
|
31 |
Rojas, H. N.; Godby, R. W.; Needs, R. J., Phys. Rev. Lett. 1995, 74, 1827-1830 doi: 10.1103/PhysRevLett.74.1827 pmid:10057767
|
32 |
Rieger, M. M.; Steinbeck, L.; White, I. D.; Rojas, H. N.; Godby, R. W., Comput. Phys. Commun. 1999, 117, 211-228 doi: 10.1016/S0010-4655(98)00174-X
|
33 |
Rohlfing, M.; Krüger, P.; Pollmann, J., Phys. Rev. Lett. 1995, 75, 3489-3492 doi: 10.1103/PhysRevLett.75.3489 pmid:10059599
|
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 doi: 10.1103/PhysRevLett.101.106404 pmid:18851234
|
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. Chem 2011, 13, 2824
|
40 |
Aryasetiawan, F., Phys. Rev. B 1992, 46, 13051-13064 doi: 10.1103/PhysRevB.46.13051
|
41 |
Kotani, T.; van Schilfgaarde, M., Solid State Commun. 2002, 121, 461-465 doi: 10.1016/S0038-1098(02)00028-5
|
42 |
Friedrich, C.; Schindlmayr, A.; Blügel, S.; Kotani, T., Phys. Rev. B 2006, 74, 045104 doi: 10.1103/PhysRevB.74.045104
|
43 |
Friedrich, C.; Blügel, S.; Schindlmayr, A.prb , 2010, 81: 125102
|
44 |
Aryasetiawan, F.; Gunnarsson, O., Phys. Rev. B 1994, 49, 16214-16222 doi: 10.1103/PhysRevB.49.16214
|
45 |
Andersen, O. K., Phys. Rev. B 1975, 12, 3060-3083 doi: 10.1103/PhysRevB.12.3060
|
46 |
Aulbur, W. G.; J?nsson, L.; Wilkins, J. W., Solid State Phys. 2000, 54, 1-218 doi: 10.1016/S0081-1947(08)60248-9
|
47 |
Gatti, M.; Bruneval, F.; Olevano, V.; Reining, L., Phys. Rev. Lett. 2007, 99, 266402 doi: 10.1103/PhysRevLett.99.266402 pmid:18233592
|
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 doi: 10.1103/PhysRevLett.62.2160 pmid:10039871
|
52 |
Massidda, S.; Continenza, A.; Posternak, M.; Baldereschi, A., Phys. Rev. Lett. 1995, 74, 2323-2326 doi: 10.1103/PhysRevLett.74.2323 pmid:10057899
|
53 |
Massidda, S.; Continenza, A.; Posternak, M.; Baldereschi, A., Phys. Rev. B 1997, 55, 13494-13502 doi: 10.1103/PhysRevB.55.13494
|
54 |
Continenza, A.; Massidda, S.; Posternak, M., Phys. Rev. B 1999, 60, 15699-15704 doi: 10.1103/PhysRevB.60.15699
|
55 |
Johnson, D. J., Phys. Rev. B 1974, 9, 4475-4484 doi: 10.1103/PhysRevB.9.4475
|
56 |
Godby, R. W.; Needs, R. J.prl , 1989, 62: 1169
|
57 |
von der Linden, W.; Horsch, P., Phys. Rev. B 1988, 37, 8351-8362 doi: 10.1103/PhysRevB.37.8351
|
58 |
Engel, G. E.; Farid, B., Phys. Rev. B 1993, 47, 15931-15934 doi: 10.1103/PhysRevB.47.15931
|
59 |
Jiang, H.; Engel, E. J., Chem. Phys. 2007, 127, 184108
|
60 |
Shishkin, M.; Kresse, G., Phys. Rev. B 2006, 74, 035101 doi: 10.1103/PhysRevB.74.035101
|
61 |
Szabo, A.; Ostlund, N. S., Modern Quantum Chemistry New York: McGraw-Hill, 1989
|
62 |
Rinke, P.; Qteish, A.; Neugebauer, J.; Freysoldt, C.; Scheffler, M., N. J. Phys. 2005, 7, 126 doi: 10.1088/1367-2630/7/1/126
|
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. B 2006, 74, 245213 doi: 10.1103/PhysRevB.74.245213
|
65 |
Jiang, H.; Gomez-Abal, R. I.; Rinke, P.; Scheffler, M., Phys. Rev. Lett. 2009, 102, 126403 doi: 10.1103/PhysRevLett.102.126403 pmid:19392301
|
66 |
Jiang, H.; Gomez-Abal, R. I.; Rinke, P.; Scheffler, M., Phys. Rev. B 2010, 82, 045108 doi: 10.1103/PhysRevB.82.045108
|
67 |
R?dl, C.; Fuchs, F.; Furthmüller, J.; Bechstedt, F., Phys. Rev. B 2008, 77, 184408 doi: 10.1103/PhysRevB.77.184408
|
68 |
Caramella, L.; Onida, G.; Finocchi, F.; Reining, L.; Sottile, F., Phys. Rev. B 2007, 75, 205405 doi: 10.1103/PhysRevB.75.205405
|
69 |
Schütz, M.; Hetzer, G.; Werner, H. J., J. Chem. Phys. 1999, 111, 5691 doi: 10.1063/1.479957
|
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. B 2010, 82, 085203 doi: 10.1103/PhysRevB.82.085203
|
73 |
Wang, H.; Wu, F.; Jiang, H. J., PhysChemComm 2011, 115, 16180
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
|
Shared |
|
|
|
|
|
Discussed |
|
|
|
|