FHI-gap: A GW code based on the all-electron augmented plane wave method

Computer Physics Communications

Volumn 184, Issue 2, 2013, Pages 348-366

  Jiang, Hong ^a,b   Gómez Abal, Ricardo I ^a   Li, Xin Zheng ^a   Meisenbichler, Christian ^c   Ambrosch Draxl, Claudia ^c   Scheffler, Matthias ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b PEKING UNIVERSITY   (China)

^c UNIVERSITY OF LEOBEN   (Austria)

Author keywords

GW approach; LAPW method; Many body perturbation theory; Quasi particles

Indexed keywords

AUGMENTED PLANE-WAVE METHOD; BASIS SETS; BRILLOUIN ZONE INTEGRATION; CONVERGENCE BEHAVIORS; CORE-VALENCE INTERACTIONS; CRYSTALLINE SOLIDS; DFT LEVELS; F-ELECTRONS; FROZEN-CORE APPROXIMATIONS; GW APPROACH; GW CALCULATIONS; GW METHOD; IMAGINARY AXIS; K POINTS; LAPW METHOD; LOCAL ORBITALS; MANY BODY PERTURBATION THEORY; PLANE WAVE; PSEUDOPOTENTIAL METHOD; PSEUDOPOTENTIALS; QUASIPARTICLES; SELF ENERGY; STATE-OF-THE-ART APPROACH; UNOCCUPIED STATE; VALENCE ELECTRON; VALENCE STATE;

CALCULATIONS; COMMUNICATION CHANNELS (INFORMATION THEORY); DENSITY FUNCTIONAL THEORY; TIME VARYING SYSTEMS;

ELECTRONS;

EID: 84868210425     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2012.09.018     Document Type: Article

References (66)

1. S. Hüfner Photoelectron Spectroscopy: Prinples and Applications third ed. 2003 Springer Berlin
2. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
3. W. Kohn, and L.J. Sham Phys. Rev. A 140 1965 1133
4. F. Aryasetiawan, and O. Gunnarsson Rep. Progr. Phys. 61 1998 237
5. A.L. Fetter, and J.D. Walecka Quantum Theory of Many-Particle Systems 1971 McGraw-Hill New York
6. L. Hedin Phys. Rev. 139 1965 A796
7. L. Hedin, and B.I. Lundqvist Solid State Phys. 23 1969 1
8. J.F. Janak Phys. Rev. B 18 1978 7165
9. M.S. Hybertsen, and S.G. Louie Phys. Rev. B 34 1986 5390
10. R.W. Godby, M. Schlüter, and L.J. Sham Phys. Rev. B 37 1988 10159
11. P. Rinke, A. Qteish, J. Neugebauer, and M. Scheffler Phys. Status Solidi (b) 245 2008 929
12. P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler New J. Phys. 7 2005 126
13. T. Kotani, and M. van Schilfgaarde Solid State Commun. 121 2002 461
14. W. Ku, and A.G. Eguiluz Phys. Rev. Lett. 89 2002 126401
15. R. Gomez-Abal, X. Li, M. Scheffler, and C. Ambrosch-Draxl Phys. Rev. Lett. 101 2008 106404
16. X.-Z. Li, R. Gomez-Abal, H. Jiang, C. Ambrosch-Draxl, and M. Scheffler New J. Phys. 14 2012 023006
17. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, an augmented plane wave + local orbitals program for calculating crystal properties, Karlheinz Schwarz, Techn. Universität Wien, Austria, 2001.
18. C. Ambrosch-Draxl, S. Sagmeister, C. Meisenbichler, J. Spitaler, (in preparation).
19. R.I. Gomez-Abal, X. Li, C. Ambrosch-Draxl, M. Scheffler, Extended linear tetrahedron method for the calculation of q-dependent dynamical response functions (in preparation).
20. H. Jiang, R. Gomez-Abal, P. Rinke, and M. Scheffler Phys. Rev. Lett. 102 2009 126403
21. H. Jiang, R.I. Gomez-Abal, P. Rinke, and M. Scheffler Phys. Rev. B 82 2010 045108
22. H. Jiang, R. Gomez-Abal, P. Rinke, and M. Scheffler Phys. Rev. B 81 2010 085119
23. A. Baldereschi, and E. Tosatti Solid State Commun. 29 1979 131
24. J.C. Slater Phys. Rev. 51 1937 846
25. O.K. Andersen Phys. Rev. B 12 1975 3060
26. D.J. Singh Phys. Rev. B 43 1991 6388
27. E. Sjöstedt, L. Nordström, and D.J. Singh Solid State Commun. 114 2000 15
28. S. Sagmeister, and C. Ambrosch-Draxl Phys. Chem. Chem. Phys. 11 2009 4451
29. M. Shishkin, and G. Kresse Phys. Rev. B 75 2007 235102
30. H. Jiang Acta Phys. - Chim. Sin. 26 2010 1017
31. F. Aryasetiawan Phys. Rev. B 46 1992 13051
32. F. Aryasetiawan, and O. Gunnarsson Phys. Rev. B 49 1994 16214
33. G 0W 0 code based on FP-(L)APWlo and applications, Ph.D. Thesis, Free University of Berlin, 2008.
34. M.E. Rose J. Math. Phys. 37 1958 215
35. B. Nijboer, and F.D. Wette Physica 23 1957 309
36. N. Karasawa, and W.A. Goddard III J. Phys. Chem. 93 1989 7320
37. C. Ambrosch-Draxl, and J.O. Sofo Comput. Phys. Comm. 175 2006 1
38. C. Friedrich, A. Schindlmayr, and S. Blügel Comput. Phys. Comm. 180 2009 347
39. C. Freysoldt Comput. Phys. Comm. 176 2007 1
40. F. Aryasetiawan The GW approximation and vertex corrections V.I. Anisimov, Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation 2000 Gordon and Breach Science Publishers 1
41. H. Jiang, and E. Engel J. Chem. Phys. 127 2007 184108
42. H.N. Rojas, R.W. Godby, and R.J. Needs Phys. Rev. Lett. 74 1995 1827
43. H.J. Vidberg, and J.W. Serene J. Low Temp. Phys. 29 1977 179
44. K.-H. Lee, and K.J. Chang Phys. Rev. B 54 1996 R8285
45. V.I. Anisimov, F. Aryasetiawan, and A.I. Lichtenstein J. Phys.: Condens. Matter. 9 1997 767
46. A.B. Shick, A.I. Liechtenstein, and W.E. Pickett Phys. Rev. B 60 1999 10763
47. C. Friedrich, A. Schindlmayr, S. Blögel, and T. Kotani Phys. Rev. B 74 2006 045104
48. C. Friedrich, M.C. Müller, and S. Blügel Phys. Rev. B 83 2011 081101(R)
49. P. Umari, G. Stenuit, and S. Baroni Phys. Rev. B 79 2009 201104(R)
50. J.A. Berger, L. Reining, and F. Sottile Phys. Rev. B 82 2010 041103(R)
51. L. Caramella, G. Onida, F. Finocchi, L. Reining, and F. Sottile Phys. Rev. B 75 2007 205405
52. S.V. Faleev, M. van Schilfgaarde, and T. Kotani Phys. Rev. Lett. 93 2004 126406
53. F. Bruneval, N. Vast, and L. Reining Phys. Rev. B 74 2006 045102
54. M. Shishkin, M. Marsman, and G. Kresse Phys. Rev. Lett. 99 2007 246403
55. R. Sakuma, T. Miyake, and F. Aryasetiawan Phys. Rev. B 78 2008 075106
56. S. Biermann, F. Aryasetiawan, and A. Georges Phys. Rev. Lett. 90 2003 086402
57. P. Sun, and G. Kotliar Phys. Rev. Lett. 92 2004 196402
58. F. Aryasetiawan, K. Karlsson, O. Jepsen, and U. Schönberger Phys. Rev. B 74 2006 125106
59. http://www.wien2k.at/
60. http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html
61. S. Massidda, M. Posternak, and A. Baldereschi Phys. Rev. B 48 1993 5058
62. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
63. G. Lehman, and M. Taut Phys. Status Solidi (b) 54 1972 469
64. P.E. Blöchl, O. Jepsen, and O.K. Andersen Phys. Rev. B 49 1994 16223
65. The input parsing is handled by using the parser library obtained from the octopus package. http://www.tddft.org.
66. W.E. Pickett, H. Krakauer, and P.B. Allen Phys. Rev. B 38 1988 2721