Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory

Journal of Chemical Physics

Volumn 113, Issue 19, 2000, Pages 8478-8489

  Gritsenko, O V ^a   Van Gisbergen, S J A ^a   Gorling A ^b   Baerends, E J ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DISSOCIATION; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON ENERGY LEVELS; HYDROGEN; MATRIX ALGEBRA; MOLECULES; QUANTUM THEORY; STATISTICAL METHODS;

ADIABATIC LOCAL DENSITY APPROXIMATION (ALDA); DENSITY FUNCTIONAL THEORY (DFT); EXCITATION ENERGIES;

PHYSICAL CHEMISTRY;

EID: 0034321439     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1318750     Document Type: Article

References (41)

1. E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory, Vol. 181, edited by R. F. Nalewajski (Springer, Berlin, 1996), pp. 81.
2. M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam, 1996).
3. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
4. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Comput. Phys. Commun. 118, 119(1999).
5. R. E. Stratman, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
6. A. Görling, H. H. Heinze, S. P. Ruzankin, M. Staufer, and N. Rösch, J. Chem. Phys. 110, 2785 (19991.
7. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 302, 375 (1999).
8. E. K. U. Gross and W. Kohn, Adv. Quantum Chem. 21, 255 (1990).
9. R. van Leeuwen, Phys. Rev. Lett. 80, 1280 (1998).
10. A. Görling, Int. J. Quantum Chem. 69, 265 (1998).
11. M. Casida, in Recent Advances in Density Functional Methods, Vol. 1, edited by D. P. Chong (World Scientific, Singapore, 1995).
12. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
13. S. J. A. van Gisbergen, F. Kootstra, P. R. T. Schipper, O. V. Gritsenko, J. G. Snijders, and E. J. Baerends, Phys. Rev. A 57, 2556 (1998).
14. M. E. Casida, K. C. Casida, and D. R. Salahub, Int. J. Quantum Chem. 70, 933 (1998).
15. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
16. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000).
17. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Chem. Phys. Lett. 302, 199 (1999).
18. R. Bauernschmitt, R. Ahlrichs, F. H. Hennrich, and M. K. Kappes, J. Am. Chem. Soc. 120, 5052 (1998).
19. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Phys. Rev. Lett. 78, 3097 (1997).
20. S. J. A. van Gisbergen, A. Rosa, G. Ricciardi, and E. J. Baerends, J. Chem. Phys. 111, 2499 (1999).
21. G. Ricciardi, A. Rosa, S. J. A. van Gisbergen, and E. J. Baerends, J. Phys. Chem. A 104, 635 (2000).
22. G. Ricciardi, A. Rosa, E. J. Baerends, and S. J. A. van Gisbergen (unpublished).
23. S. J. A. van Gisbergen, J. A. Groeneveld, A. Rosa, J. G. Snijders, and E. J. Baerends, J. Phys. Chem. 103A, 6835 (1999).
24. A. Rosa, E. J. Baerends, S. J. A. van Gisbergen, E. van Lenthe, J. A. Groeneveld, and J. G. Snijders, J. Am. Chem. Soc. 121, 10356 (1999).
25. B. Champagne, E. Perpete, S. J. A. van Gisbergen, E. J. Baerends, J. G. Snijders, C. Soubra-Ghaoui, K. A. Robins, and B. Kirtman, J. Chem. Phys. 109, 10489 (1998).
26. B. Champagne, E. Perpete, S. J. A. van Gisbergen, E. J. Baerends, J. G. Snijders, C. Soubra-Ghaoui, K. A. Robins, and B. Kirtman, J. Chem. Phys. 110, 11664 (1999).
27. B. Champagne, E. A. Perpete, D. Jacquemin, S. J. A. van Gisbergen, E. J. Baerends, C. Soubra-Ghaoui, K. Robins, and B. Kirtman (unpublished).
28. S. J. A. van Gisbergen (unpublished).
29. K. Yabana and G. F. Bertsch. Int. J. Quantum Chem. 75, 55 (1999).
30. 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).
31. O. Gritsenko, S. J. A. van Gisbergen, P. R. T. Schipper, and E. J. Baerends, Phys. Rev. A 62, 012507 (2000).
32. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 45, 101 (1992).
33. Z.-L. Cai and J. R. Reimers, J. Chem. Phys. 112, 527 (2000).
34. B. Champagne, V. Deguelle, and J. M. André, J. Mol. Struct.: THEOCHEM 332, 93 (1995).
35. A. Spielfiedel and N. C. Handy, Phys. Chem. Chem. Phys. 1, 2401 (1999).
36. W. Kolos and L. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).
37. W. Kolos and L. Wolniewicz, J. Chem. Phys. 45, 509 (1966).
38. R. Bauernschmitt and R. Ahlrichs, J. Chem. Phys. 104, 9047 (1996).
39. O. V. Gritsenko and E. J. Baerends, Theor. Chem. Acc. 96, 44 (1997).
40. X. Gonze, P. Ghosez, and R. W. Godby, Phys. Rev. Lett. 74, 4035 (1995).
41. O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends (unpublished).