Optimized effective potential made simple: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 11, 2003, Pages

  Kümmel, Stephan ^a   Perdew, John ^a  

^a Tulane University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85039032568     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.035103     Document Type: Article

References (104)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. J. P. Perdew, Phys. Rev. Lett. 55, 1665 (1985).
4. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
5. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
7. J. P. Perdew and K. Schmidt, in, Density Functional Theory and Its Applications to Materials, edited by V. Van, Doren, K. Van, Alsenoy, and P. Geerlings (American Institute of Physics, Melville, NY, 2001).
8. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
9. A. D. Becke, J. Chem. Phys. 107, 8554 (1997).
10. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996).
11. M. Ernzerhof, J. P. Perdew, and K. Burke, Int. J. Quantum Chem. 64, 285 (1997).
12. K. Burke, M. Ernzerhof, and J. P. Perdew, Chem. Phys. Lett. 265, 115 (1997).
13. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999).
14. J. Jaramillo, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 1068 (2003).
15. J. P. Perdew, J. Tao, S. Kümmel, K. Schmidt, V. Staroverov, and G. E. Scuseria (unpublished).
16. J. P. Perdew and S. Kurth, in, Density Functionals: Theory and Applications, edited by D. P. Joubert, Springer Lecture Notes in Physics (Springer, Berlin, 1998).
17. F. Della Sala and A. Görling, Phys. Rev. Lett. 89, 033003 (2002).
18. F. Della Sala, A. Görling, J. Chem. Phys. 116, 5374 (2002).
19. A. R. Goñi, U. Haboeck, C. Thomsen, K. Eberl, F. A. Reboredo, C. R. Proetto, and F. Guinea, Phys. Rev. B 65, 121313 (2002).
20. M. Städele, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. Lett. 79, 2089 (1997).
21. M. Städele, M. Moukara, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B 59, 10 031 (1999).
22. D. M. Bylander and L. Kleinman, Phys. Rev. Lett. 74, 3660 (1995).
23. Y.-H. Kim and A. Görling, Phys. Rev. Lett. 89, 096402 (2002).
24. S. J. A. van Gisbergen, P. R. T. Schipper, O. V. Gritsenko, E. J. Baerends, J. G. Snijders, B. Champagne, and B. Kirtman, Phys. Rev. Lett. 83, 694 (1999).
25. S. Kümmel and J. P. Perdew, Phys. Rev. Lett. 90, 043004 (2003).
26. R. T. Sharp and G. K. Horton, Phys. Rev. 90, 317 (1953).
27. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
28. V. Sahni, J. Gruenebaum, and J. P. Perdew, Phys. Rev. B 26, 4371 (1982).
29. S. Kümmel and J. P. Perdew, Mol. Phys. (to be published).
30. J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999).
31. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, cond-mat/0306203 (unpublished).
32. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 46, 5453 (1992).
33. E. Engel and S. H. Vosko, Phys. Rev. A 47, 2800 (1993).
34. E. Engel and S. H. Vosko, Phys. Rev. B 50, 10 498 (1994).
35. T. Kotani, Phys. Rev. B 50, 14 816 (1994).
36. T. Kotani and H. Akai, Phys. Rev. B 54, 16 502 (1996).
37. T. Grabo, T. Kreibich, and E. K. U. Gross, Mol. Eng. 7, 27 (1997).
38. T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, in, Strong Coulomb Correlation in Electronic Structure: Beyond the Local Density Approximation, edited by V. Anisimov (Gordon and Breach, Tokyo, 2000).
39. A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994).
40. A. Görling, Phys. Rev. Lett. 83, 5459 (1999).
41. S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 83, 5455 (1999).
42. S. Hirata, S. Ivanov, I. Grabowski, R. Bartlett, K. Burke, and J. Talman, J. Chem. Phys. 115, 1635 (2001).
43. F. Della Sala and A. Görling, J. Chem. Phys. 115, 5718 (2001).
44. S. Hamel, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 116, 8276 (2002).
45. L. Fritsche and J. Yuan, Phys. Rev. A 57, 3425 (1998).
46. R. Colle and R. K. Nesbet, Phys. Rev. B 34, 2475 (2001).
47. W. Wang and Q. Wu, Phys. Rev. Lett. 89, 143002 (2002).
48. C. Calvayrac, P.-G. Reinhard, E. Suraud, and C. A. Ullrich, Phys. Rep. 337, 493 (2000).
49. L. Kronik, I. Vasiliev, M. Jain, and J. R. Chelikowsky, J. Chem. Phys. 115, 4322 (2001).
50. T. L. Beck, Rev. Mod. Phys. 72, 1041 (2001).
51. A. Görling and M. Levy, Int. J. Quantum Chem., Symp. 29, 93 (1995).
52. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
53. C. Legrand, E. Suraud, and P.-G. Reinhard, J. Phys. B 35, 1 (2002).
54. V. R. Shaginyan, Phys. Rev. A 47, 1507 (1993).
55. E. Engel and R. M. Dreizler, J. Comput. Chem. 20, 31 (1999).
56. S. Ivanov and M. Levy, J. Chem. Phys. 116, 6924 (2002).
57. M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062 (1979).
58. R. M. Dreizler and E. K. U. Gross, Density Functional Theory(Springer, Berlin 1990).
59. A. Holas, N. H. March, Y. Takahashi, and C. Zhang, Phys. Rev. A 48, 2708 (1993).
60. D. C. Langreth and J. P. Perdew, Solid State Commun. 17, 1425 (1975).
61. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).
62. V. Sahni and M. Levy, Phys. Rev. B 33, 3869 (1986).
63. E. K. U. Gross, M. Petersilka, and T. Grabo, in, Chemical Applications of Density Functional Theory, edited by B. B. Laird, R. B. Ross, and T. Ziegler, ACS Symposium Series No. 629 (ACS, Washington, D.C., 1996).
64. D. C. Langreth and M. J. Mehl, Phys. Rev. B 28, 1809 (1983).
65. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
66. C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
67. J. P. Perdew and M. Levy, Phys. Rev. B 56, 16021 (1997).
68. J. Chen, J. B. Krieger, R. O. Esquivel, M. J. Stott, and G. J. Iafrate, Phys. Rev. A 54, 1910 (1996).
69. I. Lindgren and J. Morrison, Atomic Many Body Theory (Springer-Verlag, Berlin, 1982).
70. W. H. Press, et al., Numerical Recipes in FORTRAN (Cambridge University Press, Cambridge, England, 1992).
71. R. M. Sternheimer, Phys. Rev. 96, 951 (1954).
72. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987).
73. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985).
74. Y. Wang, J. P. Perdew, J. A. Chevary, L. D. Macdonald, and S. H. Vosko, Phys. Rev. A 41, 78 (1990).
75. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992).
76. S. Kümmel, T. Berkus, P.-G. Reinhard, and M. Brack, Eur. Phys. J. D 11, 239 (2000).
77. S. Kümmel, M. Brack, and P.-G. Reinhard, Phys. Rev. B 62, 7602 (2000).
78. S. Kümmel, M. Brack, P.-G. Reinhard, Phys. Rev. B 63, 129902(E) (2001).
79. M. K. Harbola and V. Sahni, Phys. Rev. Lett. 62, 489 (1989).
80. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz Jr., Phys. Rev. Lett. 49, 1691 (1982).
81. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 45, 101 (1992).
82. O. V. Gritsenko and E. J. Baerends, Phys. Rev. A 54, 1957 (1996).
83. I. Moullet, J. L. Martins, F. Reuse, and J. Buttet, Phys. Rev. Lett. 65, 476 (1990).
84. I. Moullet, J. L. Martins, F. Reuse, J. Buttet, Phys. Rev. B 42, 11 598 (1990).
85. J. M. Pacheco and W. Ekardt, Z. Phys. D 24, 65 (1992).
86. M. Madjet, C. Guet, and W. R. Johnson, Phys. Rev. A 51, 1327 (1995).
87. J. Guan, M. E. Casida, A. M. Köster, and D. R. Salahub, Phys. Rev. B 52, 2184 (1995).
88. J. A. Alonso and N. A. Cordero, in, Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam, 1996).
89. I. Vasiliev, S. Öğüt, and J. R. Chelikowsky, Phys. Rev. Lett. 82, 1919 (1999).
90. C. A. Ullrich, P.-G. Reinhard, and E. Suraud, Phys. Rev. A 62, 053202 (2000).
91. M. A. L. Marques, A. Castro, and A. Rubio, J. Chem. Phys. 115, 3006 (2001).
92. S. J. A. van Gisbergen, J. M. Pacheco, and E. J. Baerends, Phys. Rev. A 63, 063201 (2001).
93. W. D. Knight, K. Clemenger, W. A. de Heer, and W. A. Saunders, Phys. Rev. B 31, 2539 (1985).
94. D. Rayane, A. R. Allouche, E. Benichou, R. Antoine, M. Aubert-Frecon, Ph. Dugourd, M. Broyer, C. Ristori, F. Chandezon, B. A. Huber, and C. Guet, Eur. Phys. J. D 9, 243 (1999).
95. G. Tikhonov, V. Kasperovich, K. Wong, and V. V. Kresin, Phys. Rev. A 64, 063202 (2001).
96. S. Kümmel, J. Akola, and M. Manninen, Phys. Rev. Lett. 84, 3827 (2000).
97. L. Kronik, I. Vasiliev, and J. R. Chelikowsky, Phys. Rev. B 62, 9992 (2000).
98. S. A. Blundell, C. Guet, and R. R. Zope, Phys. Rev. Lett. 84, 4826 (2000).
99. D. M. Bylander and L. Kleinman, Phys. Rev. B 54, 7891 (1996).
100. D. M. Bylander and L. Kleinman, Phys. Rev. B 52, 14 566 (1995).
101. A. Höck and E. Engel, Phys. Rev. A 58, 3578 (1998).
102. J. Tao and J. P. Perdew (unpublished).
103. C. A. Ullrich and W. Kohn, Phys. Rev. Lett. 89, 156401 (2002).
104. S. Kümmel, Structural and Optical Properties of Sodium Clusters studied in Density Functional Theory (Logos Verlag, Berlin, 2000).