Configuration interaction singles, time-dependent Hartree-Fock, and time-dependent density functional theory for the electronic excited states of extended systems

Journal of Chemical Physics

Volumn 111, Issue 24, 1999, Pages 10774-10786

  Hirata, So ^a   Head Gordon, Martin ^b   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000453730     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480443     Document Type: Article

References (83)

1. R. A. George, D. H. Martin, and E. G. Wilson, J. Phys. C 5, 871 (1972).
2. M. Fujihira and H. Inokucbi, Chem. Phys. Lett. 17, 554 (1972).
3. K. J. Less and E. G. Wilson, J. Phys. C 6, 3110 (1973).
4. J. Delhalle et al., J. Chem. Phys. 60, 595 (1974).
5. D. Bloor et al., Chem. Phys. Lett. 40, 323 (1976).
6. G. Wegner, Makromol. Chem. 154, 35 (1972).
7. D. Bloor, J. Mater. Sci. 10, 1678 (1975).
8. D. Bloor, G. C. Stevens, P. J. Page, and P. M. Williams, Chem. Phys. Lett. 33, 61 (1975).
9. S. Suhai, in Quantum Chemistry of Polymers - Solid State Aspects, edited by J. Ladik, J.-M. André, and M. Seel (Reidel, Braunlage, 1983).
10. S. Suhai, Phys. Rev. B 29, 4570 (1984).
11. S. Suhai, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 161 (1984).
12. S. Suhai, Int. J. Quantum Chem. 29, 469 (1986).
13. S. Suhai, J. Chem. Phys. 85, 611 (1986).
14. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. 80, 3320 (1998).
15. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. 81, 2312 (1998).
16. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. 82, 1959 (1999).
17. M. G. Vracko and M. Zaider, Int. J. Quantum Chem. 43, 321 (1992).
18. M. G. Vracko and M. Zaider, Int. J. Quantum Chem. 47, 119 (1993).
19. M. Vračko, B. Champagne, D. H. Mosley, and J.-M. André, J. Chem. Phys. 102, 6831 (1995).
20. A. L. Fetter and J. D. Walecka, Quantum Theory of Many-Particle Systems (McGraw-Hill, New York, 1971).
21. C.-M. Liegener and J. Ladik, Phys. Rev. B 35, 6403 (1987).
22. M. Vračko, C.-M. Liegener. and J. Ladik, Int. J. Quantum Chem. 37, 241 (1990).
23. B. Champagne, J. G. Fripiat, and J.-M. André, J. Chem. Phys. 96, 8330 (1992).
24. B. Champagne, D. H. Mosley, J. G. Fripiat, and J.-M. André, Int. J. Quantum Chem. 46, 1 (1993).
25. B. Champagne, J.-M. André, and Y. Öhrn, Int. J. Quantum Chem. 57, 811 (1996).
26. P. Otto, F. L. Gu, and J. Ladik, J. Chem. Phys. 110, 2717 (1999).
27. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
28. E. K. U. Gross and W. Kohn. Adv. Quantum Chem. 21, 255 (1990).
29. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
30. M. E. Casida, in Recent Advances in Density Functional Methods, Part I, edited by D. P. Chong (World Scientific, Singapore, 1995).
31. G. Del Re, J. Ladik, and G. Biczó, Phys. Rev. 155, 997 (1967).
32. J. M. André, J. Chem. Phys. 50, 1536 (1969).
33. M. Kertész, Adv. Quantum Chem. 15, 161 (1982).
34. J. J. Ladik, Quantum Theory of Polymers as Solids (Plenum, New York, 1988).
35. J.-Q. Sun and R. J. Bartlett, Topics in Current Chemistry (Springer-Verlag, Berlin, 1999), Vol. 203.
36. S. Hirata and M. Head-Gordon, Chem. Phys. Lett, (in press).
37. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
38. J. Olsen, H. J. Aa. Jensen, and P. Jørgensen, J. Comput. Phys. 74, 265 (1988).
39. J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992).
40. H. Weiss, R. Ahlrichs, and M. Häser, J. Chem. Phys. 99, 1262 (1993).
41. R. Bauernschmitt, M. Häser, O. Treutler, and R. Ahlrichs, Chem. Phys. Lett. 264, 573 (1997).
42. J. Almlöf, K. Faegri, Jr., and K. Korsell, J. Comput. Chem. 3, 385 (1982).
43. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, San Diego, 1992).
44. S. Suhai, Phys. Rev. B 51, 16553 (1995).
45. S. Hirata and S. Iwata, J. Chem. Phys. 107, 10075 (1997).
46. S. Hirata and S. Iwata, J. Phys. Chem. A 102, 8426 (1998).
47. J. A. Pople, P. M. W. Gill, and B. G. Johnson. Chem. Phys. Lett. 199, 557 (1992).
48. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993).
49. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
50. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 302, 375 (1999).
51. R. J. Bartlett and E. J. Brändas, J. Chem. Phys. 56, 5467 (1972).
52. R. J. Bartlett and E. J. Brändas, J. Chem. Phys. 59, 2032 (1973).
53. K. Hirao and H. Nakatsuji, J. Comput. Phys. 45, 246 (1982).
54. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
55. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
56. R. Bauernschmitt and R. Ahlrichs, J. Chem. Phys. 104, 9047 (1996).
57. POLYMER Version 1.0 is a crystalline orbital program package for infinite one-dimensional lattices written by S. Hirata in collaboration with M. Tasumi, H. Torii, S. Iwata, M. Head-Gordon, and R. J. Bartlett. The available theoretical methods include Hartree-Fock theory (total energies, energy bands, and analytical energy gradients), second-order many-body perturbation theory (total energies and quasiparticle energy bands), many-body Green's function theory (quasiparticle energy bands), density functional theory (local, gradient-corrected, and hybrid functionals, total energies, energy bands, and analytical energy gradients), and single-excitation theories (configuration interaction singles, time-dependent Hartree-Fock, and time-dependent density functional theory) (unpublished).
58. S. Hirata and S. Iwata, J. Chem. Phys. 108, 7901 (1998).
59. S. Hirata, H. Torii, and M. Tasumi, Phys. Rev. B 57, 11994 (1998).
60. S. Hirata and S. Iwata, J. Mol. Struct.: THEOCHEM 451, 121 (1998).
61. S. Hirata and S. Iwata, J. Chem. Phys. 109, 4147 (1998).
62. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 4: The Self-Consistent Field for Molecules and Solids (McGraw-Hill, New York, 1974).
63. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980), Parameterization 5.
64. A.D. Becke, Phys. Rev. A 38, 3098 (1988).
65. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
66. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
67. C. A. White, J. Kong, D. R. Maurice, T. R. Adams, J. Baker, M. Challacombe, E. Schwegler, J. P. Dombroski, C. Ochsenfeld, M. Oumi, T. R. Furlani, J. Florian, R. D. Adamson, N. Nair, A. M. Lee, N. Ishikawa, R. L. Graham, A. Warshel, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Q-CHEM. Version 1.2, Q-Chem, Inc., Pittsburgh, PA (1998).
68. H. Teramae, Theor. Chim. Acta 94, 311 (1996).
69. J. Delhalle, L. Piela, J.-L. Brédas, and J.-M. André, Phys. Rev. B 22, 6254 (1980).
70. J.-Q. Sun and R. J. Bartlett, Phys. Rev. Lett. 80, 349 (1998).
71. i gives the crudest estimate of the transition energy for the excitation a ← i. However, the orbital energy difference contains two-electron integrals such as (aa|ii) which may be regarded as self-interaction energy of an electron.
72. In the crystalline orbital calculations using periodic boundary conditions, an infinite one-dimensional lattice may be regarded as a ring of finite size. The number of unique wave vectors (K) is equal to the number of unit cells in the ring, and is hence proportional to the size of the ring.
73. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. 49, 1691 (1982).
74. J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983).
75. J. P. Perdew, Int. J. Quantum Chem., Quantum Chem. Symp. 19, 497 (1986).
76. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
77. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
78. P. W. Teare, Acta Crystallogr. 12, 294 (1959).
79. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
80. C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
81. S. Hirata and R. J. Bartlett (unpublished).
82. J.-Q. Sun and R. J. Bartlett, Phys. Rev. Lett. 77, 3669 (1996).
83. S. Ivanov, S. Hirata, and R. J. Bartlett (unpublished).