Effective local potentials for orbital-dependent density functionals

Journal of Chemical Physics

Volumn 125, Issue 8, 2006, Pages

  Staroverov, Viktor N ^a   Scuseria, Gustavo E ^a   Davidson, Ernest R ^b  

^a RICE UNIVERSITY   (United States)

^b UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EFFECTIVE LOCAL POTENTIALS (ELP); FUNCTIONAL HINGES; KOHN-SHAM DENSITY FUNCTIONAL SCHEME; OPTIMIZED EFFECTIVE POTENTIAL (OEP);

FINITE ELEMENT METHOD; OPTIMIZATION; ORBITS; PROBLEM SOLVING;

PROBABILITY DENSITY FUNCTION;

EID: 33748259234     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2345650     Document Type: Article

References (24)

1. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
2. G. E. Scuseria and V. N. Staroverov, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam, 2005).
3. J. P. Perdew, A. Ruzsinszky, J. Tao, V. N. Staroverov, G. E. Scuseria, and G. I. Csonka, J. Chem. Phys. 123, 062201 (2005).
4. T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, in Strong Coulomb Correlations in Electronic Structure Calculations, edited by V. I. Anisimov (Gordon and Breach, Amsterdam, 2000).
5. R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys. 87, 1 (1996).
6. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 45, 101 (1992).
7. A. Görling, Phys. Rev. Lett. 83, 5459 (1999).
8. S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 83, 5455 (1999).
9. F. Della Sala and A. Görling, J. Chem. Phys. 115, 5718 (2001).
10. W. Yang and Q. Wu, Phys. Rev. Lett. 89, 143002 (2002).
11. S. Kümmel and J. P. Perdew, Phys. Rev. B 68, 035103 (2003).
12. V. Sahni, J. Gruenebaum, and J. P. Perdew, Phys. Rev. B 26, 4371 (1982).
13. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
14. S. Ivanov and M. Levy, J. Chem. Phys. 119, 7087 (2003).
15. V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. 124, 141103 (2006).
16. S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke, and J. D. Talman, J. Chem. Phys. 115, 1635 (2001).
17. Y. Li, J. B. Krieger, and G. J. lafrate, Phys. Rev. A 47, 165 (1993).
18. A. Ben Haj-Yedder, E. Cancès, and C. Le Bris, Diff. Integral Eq. 17, 331 (2004).
19. x(r).
20. 2 is a two-electron operator.
21. M. W. Schmidt and K. Ruedenberg, J. Chem. Phys. 71, 3951 (1979).
22. H. Partridge, J. Chem. Phys. 90, 1043 (1989).
23. Q. Wu and W. Yang, J. Theor. Comp. Chem. 2, 627 (2003).
24. T. Koga, S. Watanabe, K. Kanayama, R. Yasuda, and A. J. Thakkar, J. Chem. Phys. 103, 3000 (1995).