Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory

Journal of Chemical Physics

Volumn 122, Issue 23, 2005, Pages

  Maitra, Neepa T ^a  

^a CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO); KOHN-SHAM (KS) POTENTIAL; KRIEGER-LI-IAFRATE (KLI) APPROXIMATION; LOWEST UNOCCUPIED MOLECULAR ORBITAL (LUMO); WAVE-FUNCTION METHODS;

APPROXIMATION THEORY; FLUORESCENCE; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; PROBLEM SOLVING; QUENCHING;

CHARGE TRANSFER;

EID: 23344452814     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1924599     Document Type: Article

References (36)

1. A. Dreuw, J. Weisman, and M. Head-Gordon, J. Chem. Phys. 119, 2943 (2003).
2. D. Tozer, J. Chem. Phys. 119, 12697 (2003).
3. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007 (2004).
4. O. Gritsenko and E. J. Baerends, J. Chem. Phys. 121, 655 (2004).
5. D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andres, Mol. Phys. 97, 859 (1999).
6. J. Fabien, Theor. Chem. Acc. 106, 199 (2001).
7. M.-S. Liao, Y. Lu, and S. Scheiner, J. Comput. Chem. 24, 623 (2003).
8. M. E. Casida, F. Gutierrez, J. G. Guan, F. X. Gadea, D. Salahub, and J. P. Daudey, J. Chem. Phys. 113, 7062 (2000).
9. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004).
10. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
11. H. Appel, E. K. U. Gross, and K. Burke, Phys. Rev. Lett. 90, 043005 (2003).
12. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
13. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
14. G. Vignale and W. Kohn, Phys. Rev. Lett. 77, 2037 (1996).
15. F. Kootstra, P. L. Boeij, and J. G. Snijders, J. Chem. Phys. 112, 6517 (2000).
16. M. van Faassen, P. L. de Boeij, R. van Leeuwen, J. A. Berger, and J. G. Snijders, J. Chem. Phys. 118, 1044 (2003).
17. N. T. Maitra, I. Souza, and K. Burke, Phys. Rev. B 68, 045109 (2003).
18. N. T. Maitra, F. Zhang, R. J. Cave, and K. Burke, J. Chem. Phys. 120, 5932 (2004).
19. R. J. Cave, F. Zhang, N. T. Maitra, and K. Burke, Chem. Phys. Lett. 389, 39 (2004).
20. M. E. Casida, J. Chem. Phys. 122, 054111 (2005).
21. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. 49, 1691 (1982).
22. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 45, 101 (1992).
23. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
24. M. E. Casida, in Recent Developments and Applications in Density-Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996).
25. T. Grabo, T. Kreibich, and E. K. U. Gross, Mol. Eng. 7, 27 (1997).
26. I. Vasiliev, S. Oeguet, and J. Chelikowsky, Phys. Rev. Lett. 82, 1919 (1999).
27. J. P. Perdew, in Density-Functional Methods in Physics, edited by, R. M. Dreizler, and, J. da Providencia, (Plenum, New York, 1985), p. 265.
28. J. P. Perdew and M. Levy, Phys. Rev. B 56, 16021 (1997).
29. C. O. Almblath and U. von Barth, Phys. Rev. B 31, 3231 (1985).
30. C. O. Almblath and U. von Barth, in Density Functional Methods in Physics, edited by, R. M. Dreizler, and, J. da Providencia, (Plenum, New York, 1985).
31. T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, in Strong Coulomb Correlations in Electronic Structure: Beyond the Local-Density Approximation, edited by, V. I. Anisimov, (Gordon and Breach, Tokyo, 1998).
32. J. P. Perdew, A. Savin, and K. Burke, Phys. Rev. A 51, 4531 (1995).
33. O. V. Gritsenko, S. J. A van Gisbergen, A. Görling, and E. J. Baerends, J. Chem. Phys. 113, 8478 (2000).
34. C. M. Rosenthal, J. Chem. Phys. 55, 2474 (1971).
35. N. T. Maitra (unpublished).
36. M. Lein and S. Kummel, Phys. Rev. Lett. 94, 143003 (2005).