Exact exchange treatment for molecules in finite-basis-set kohn-sham theory

Physical Review Letters

Volumn 83, Issue 26, 1999, Pages 5455-5458

  Ivanov, Stanislav ^a   Hirata, So ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000619142     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.83.5455     Document Type: Article

References (39)

1. P. Hohenberg and W. Kohn, Phys. Rev., 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev., 140, A1133 (1965).
3. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990).
4. E. Runge and E. K. U. Gross, Phys. Rev. Lett., 52, 997 (1984).
5. E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Topics in Current Chemistry (Springer, Berlin, 1996), Vol. 181.
6. K. Burke and E. K. U. Gross, in Density Functionals: Theory and Applications, Proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics, D. Joulbert, Springer Lecture Notes in Physics (Springer, Berlin, 1997).
7. J. D. Talman and W. F. Shadwick, Phys. Rev. A, 14, 36 (1976).
8. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A, 45, 101 (1992).
9. A. Görling and M. Levy, Phys. Rev. A, 50, 196 (1994);
10. A. Görling, M. Levy Int. J. Quantum Chem. Symp., 29, 93 (1995).
11. A. Görling, Phys. Rev. B, 53, 7024 (1996);
12. A. Görling, Phys. Rev. B, 59, 10 370(E) (1999).
13. M. Städele, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. Lett., 79, 2089 (1997).
14. M. Städele, M. Moukara, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B, 59, 10 031 (1999).
15. 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).
16. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A, 46, 5453 (1992);
17. E. K. U. Gross and R. M. Dreizler, NATO Advanced Study Institutes, Ser. B, Vol. 337 (Plenum, New York, 1995).
18. J. P. Perdew, in Density Functional Theory, R. M. Dreizler and João da Providencia, NATO Advanced Study Institutes, Ser. B, Vol. 123 (Plenum, New York, 1985).
19. M. Levy and A. Görling, Phys. Rev. A, 53, 3140 (1996).
20. H. Partridge, J. Chem. Phys., 87, 6643 (1987);
21. H. Partridge, J. Chem. Phys., 90, 1043 (1989).
22. T. H. Dunning, Jr., J. Chem. Phys., 90, 1007 (1989).
23. S. Ivanov, S. Hirata, and R. J. Bartlett (to be published).
24. Y. Li, J. B. Krieger, and G. J. Iafrate, Phys. Rev. A, 47, 165 (1993).
25. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett., 49, 1691 (1982);
26. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A, 30, 2745 (1984).
27. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200 (1980).
28. A. D. Becke, Phys. Rev. A, 38, 3098 (1988).
29. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
30. J. P. Perdew, in Electronic Structure of Solids ’91, P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991).
31. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996);
32. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett., 78, 1396(E) (1997).
33. C. J. Umrigar and X. Gonze, Phys. Rev. A, 50, 3827 (1994).
34. S. Ivanov, R. Lopez-Boada, A. Görling, and M. Levy, J. Chem. Phys., 109, 6280 (1998).
35. S. Ivanov and R. J. Bartlett, Chem. Phys. Lett., 308, 449 (1999).
36. R. J. Bartlett and J. F. Stanton, Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd (VCH Publishers, New York, 1994), Vol.5.
37. S. Ivanov, K. Burke, and M. Levy, J. Chem. Phys., 110, 10 262 (1999).
38. S. Ivanov .
39. A. Görling and M. Levy, Phys. Rev. B, 47, 13 105 (1993).