Density-functional theory with orbital- dependent functionals: Exact-exchange Kohn-Sham and density-functional response methods

Zeitschrift fur Physikalische Chemie

Volumn 224, Issue 3-4, 2010, Pages 325-342

  Görling, Andreas ^a   Ipatov, Andrey ^a   Götz, Andreas W ^a   Hebelmann, Andreas ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Density functional theory; Exact exchange; Orbital dependent functional; Time dependent density functional theory

Indexed keywords

CHARGE TRANSFER; NUMERICAL METHODS;

CHARGE-TRANSFER EXCITATIONS; EXACT EXCHANGE; EXCHANGE-CORRELATION FUNCTIONALS; EXCHANGE-CORRELATION POTENTIAL; OPTIMIZED EFFECTIVE POTENTIAL METHOD; ORBITAL-DEPENDENT FUNCTIONAL; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT DENSITY FUNCTIONAL METHODS;

DENSITY FUNCTIONAL THEORY;

EID: 77953307339     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.2010.6108     Document Type: Article

References (90)

1. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules. Oxford University Press, Oxford (1989).
2. R. M. Dreizler and E. K. U. Gross, Density Functional Theory. Springer, Heidelberg (1990).
3. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory. Wiley-VCH, New York (2000).
4. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98 (1993) 5612.
5. K. Burke, J. P. Perdew, and Y. Wang, Electronic density functional theory: Recent progress and new directions. Plenum Press, New York (1998).
6. C. Fiolhais, F. Nogueira, and M. A. L. Marques, editors, A Primer in Density Functional Theory. Volume 620 of Lecture Notes in Physics. Springer (2003).
7. P. Geerlings, F. De Proft, and W. Langenaeker, Chem. Rev. 103 (2003) 1793.
8. M. A. L. Marques et al. (Ed.), Time-Dependent Density Functional Theory. Volume 706 of Lecture Notes in Physics. Springer, Heidelberg, (2006).
9. P. Elliot, F. Furche, and K. Burke, Reviews in Computational Chemistry 26 (2009) 91.
10. A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. 119 (2003) 2943.
11. D. Tozer, J. Chem. Phys. 119 (2003) 12697.
12. A. Dreuw, and M. Head-Gordon, Chem. Rev. 105 (2005) 4009.
13. W. Hieringer and A. Görling, Chem. Phys. Lett. 419 (2006) 557.
14. W. Hieringer and A. Görling, Chem. Phys. Lett. 426 (2006) 234.
15. A. Dreuw and M. Head-Gordon, Chem. Phys. Lett. 426 (2006) 231.
16. M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128 (2008) 044118.
17. S. K. Ghosh and R. G. Parr, Phys. Rev. A 34 (1986) 785.
18. M. D. Glossman, L. C. Balbás, A. Rubio, and J. A. Alonso, Int. J. Quant. Chem. 49 (1994) 171.
19. R. Neumann, R. H. Nobes and N. C. Handy, Mol. Phys. 87 (1996) 1.
20. T. Van Voorhis and G. E. Scuseria, J. Chem. Phys. 109 (1998) 400.
21. R. A. King and N. C. Handy, Mol. Phys. 99 (2001) 1005.
22. A. D. Boese and N. C. Handy, J. Chem. Phys. 116 (2002) 9559.
23. A. V. Arbuznikov and M. Kaupp, Chem. Phys. Lett. 381 (2003) 495.
24. J. Tao, J. P. Perdew, V. N. Staroverov, and E. Scuseria, Phys. Rev. Lett. 91 (2003) 146401.
25. A. D. Becke, J. Chem. Phys. 98 (1993) 5648.
26. A. D. Becke, J. Chem. Phys. 98 (1993) 1372.
27. C. Adamo and V. Barone, J. Chem. Phys. 110 (1999) 6158.
28. P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115 (2001) 9233.
29. J. Jaramillo, G. E. Scuseria, and M. Emzerhof, J. Chem. Phys. 118 (2003) 1068.
30. J. P. Perdew, V. N. Staroverov, J. Tao, and G. E. Scuseria, Phys. Rev. A 78 (2008) 052513.
31. A. D. Becke, J. Chem. Phys. 119 (2003) 2972.
32. A. D. Becke, J. Chem. Phys. 122 (2005) 064101.
33. P. Mori-Sanchez, A. J. Cohen, and W. Yang, J. Chem. Phys. 124 (2006) 091102.
34. M. Kaupp, H. Bahmann, and A. V. Arbuznikov, J. Chem. Phys. 127 (2007) 194102.
35. B. G. Janesko, A. V. Krukau, and G. E. Scuseria, J. Chem. Phys. 129 (2008) 124110.
36. A. V. Arbuznikov and M. Kaupp, J. Chem. Phys. 128 (2008) 214107.
37. R. Neumann and N. C. Handy, Chem. Phys. Lett. 252 (1996) 19.
38. F. Della Sala and A. Görling, J. Chem. Phys. 115 (2001) 5718.
39. F. Della Sala and A. Görling, J. Chem. Phys. 116 (2002) 5374.
40. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108 (1998) 4439.
41. R. T. Sharp and G. K. Horton, Phys. Rev. A 14 (1976) 36.
42. J. D. Tatman and W. F. Shadwick, Phys. Rev. A 14 (1976) 36.
43. A. Görling and M. Levy, Phys. Rev. A 50 (1994) 196.
44. A. Görling and M. Levy, Int. J. Quantum Chem. Symp. 29 (1995) 93.
45. A. Görling, Phys. Rev. B 53 (1996) 7024.
46. A. Görling, Phys. Rev. B 59 (1999) 10370(E).
47. M. Städele, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. Lett. 79 (1997) 2089.
48. M. Städele, M. Moukara, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B 59 (1999) 10031.
49. A. Görling, Phys. Rev. Lett. 83 (1999) 5459.
50. S. Ivanov and S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 83 (1999) 5455.
51. S. Hamel, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 116 (2002) 8276.
52. S. Hirata, S. Ivanov, I. Grabowski, R. Bartlett, K. Burke, and J. D. Taman, J. Chem. Phys. 115 (2001) 1635.
53. V. K. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. 124 (2006) 141103.
54. A. Görling, A. Heßelmann, M. Jones, and M. Levy, J. Chem. Phys. 128 (2008) 104104.
55. A. Heßelmann and A. Görling, Chem. Phys. Lett. 455 (2008) 110.
56. A. Heßelmann, A. W. Götz, F. Della Sala, and A. Görling, J. Chem. Phys. 127 (2007) 054102.
57. Q. Wu and W. Yang, J. Theo. Comp. Chem. 2 (2003) 627.
58. T. Heaton-Burgess, F. A. Bulat, and W. Yang, Phys. Rev. Lett. 98 (2007) 256401.
59. D. R. Rohr, O. V. Gritsenko, and E. J. Baerends, J. Mol. Struct. (THEOCHEM) 762 (2006) 193.
60. S. Kümmel and J. P. Perdew, Phys. Rev. Lett. 90 (2003) 043004.
61. C. Kollmar and M. Filatov, J. Chem. Phys. 127 (2007) 114104.
62. C. Kollmar and M. Filatov, J. Chem. Phys. 128 (2008) 064101.
63. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 46 (1992) 5453.
64. V. Gritsenko and E. J. Baerends, Phys. Rev. A 64 (2001) 042506.
65. A. Görling, Int. J. Quantum Chem. 69 (1998) 265.
66. A. Görling, Phys. Rev. A 57 (1998) 3433.
67. Y.-H. Kim and A. Görling, Phys. Rev. B 66 (2002) 035144.
68. S. Hirata, S. Ivanov, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 116 (2002) 6468.
69. Y. Shigeta, K. Hirao, and S. Hirata, Phys. Rev. A 73 (2006) 010502(R).
70. A. Heßeimann, A. Ipatov, and A. Görling, Phys. Rev. A 80 (2009) 012507.
71. F. Della Sala and A. Görling, Phys. Rev. Lett. 89 (2002) 033003.
72. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 31 (1984) 3231.
73. C.-O. Almbladh and U. von Barth, Phys. Rev. B 31 (1985) 3231.
74. M. E. Casida, Recent Advances in Density Functional Methods. D. P. Chong (Ed.), volume I, 155, World Scientific, Singapore (1995).
75. A. Görling, H. H. Heinze, S. Ph. Ruzankin, M. Staufer, and N. Rosch, J. Chem. Phys. 110 (1999) 2785.
76. F. Furche, J. Chem. Phys. 114 (2001) 5982.
77. A. Heßelmann and A. Görling, Phys. Rev. Lett. 102 (2009) 233003.
78. T. Gimon, A. Ipatov, A. Heßelmann, and A. Görling, J. Chem. Theory Comput. 5 (2009) 781.
79. R. van Leeuwen, Phys. Rev. Lett. 80 (1998) 1280.
80. E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52 (1984) 997.
81. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.
82. T. H. Dunning, J. Chem. Phys. 90 (1989) 1007.
83. Kendall, T.H. Dunning, and Harrison, J. Chem. Phys. 96 (1992) 6769.
84. A. Görling, J. Chem. Phys. 123 (2005) 062203.
85. F. Della Sala, A. Görling, Int. J. Quant. Chem. 91 (2003) 131.
86. V. N. Staroverov, G. E. Scuseria, E. R. Davidson, J. Chem. Phys. 125 (2006) 081104.
87. A. F. Izmaylov, V. N. Staroverov, G. E. Scuseria, E. R. Davidson, G. Stoltz, E. Cances, J. Chem. Phys. 126 (2007) 084107.
88. A. F. Izmaylov, V. N. Staroverov, G. E. Scuseria, E. R. Davidson, J. Chem. Phys. 127 (2007) 084113.
89. R. Colle, R. K. Nesbet, J. Phys. B 34 (2001) 2475.
90. S. Ivanov, S. Hirata, and R. J. Bartlett, J. Chem. Phys. 116 (2002) 1269.