Molecular exchange-correlation Kohn-Sham potential and energy density from ab initio first- and second-order density matrices: Examples for XH (X=Li, B, F)

Journal of Chemical Physics

Volumn 104, Issue 21, 1996, Pages 8535-8545

  Gritsenko, Oleg V ^a   Van Leeuwen, Robert ^a   Baerends, Evert Jan ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001309745     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471602     Document Type: Article

References (49)

1. R. M. Dreizier and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem (Springer, Berlin, 1990).
2. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University, New York, 1989).
3. S. H. Werden and E. R. Davidson, in Local Density Approximations in Quantum Chemistry and Solid State Physics (Plenum, New York, 1982).
4. C. O. Almbladh and A. C. Pedroza, Phys. Rev. A 29, 2322 (1984).
5. F. Aryasetiawan and M. J. Stott, Phys. Rev. B 38, 2974 (1988).
6. A. Nagy and N. H. March, Phys. Rev. A 39, 5512 (1989).
7. A. Görling and M. Ernzerhof, Phys. Rev. A 51, 4501 (1995).
8. Y. Wang and R. G. Parr, Phys. Rev. A 47, 1591 (1993).
9. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
10. Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A 50, 2138 (1994).
11. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, Phys. Rev. A 52, 1870 (1995).
12. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, J. Chem. Phys. 101, 8955 (1994).
13. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
14. K. Aashamar, T. M. Luke, and J. D. Talman, At. Data. Nucl. Data. Tables 22, 443 (1978).
15. J. D. Talman, Comput. Phys. Commun. 54, 85 (1989).
16. M. A. Buijse, E. J. Baerends, and J. G. Snijders, Phys. Rev. A 40, 4190 (1989).
17. P. Süle, O. V. Gritsenko, Á. Nagy, and E. J. Baerends, J. Chem. Phys. (to be published);
18. P. Süle, O. V. Gritsenko, Á. Nagy, and E. J. Baerends, J. Chem. Phys. ( 103, 10085 (1995).
19. G. Hunter, Int. J. Quantum Chem. 9, 237 (1975).
20. M. Levy and H. Ou-Yang, Phys. Rev. A 38, 625 (1988).
21. D. C. Langreth and J. P. Perdew, Solid State Commun. 17, 1425 (1975).
22. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).
23. P. Hohenberg and W. Kohn, Phys. Rev. 136B, 864 (1964).
24. A. Savin, H. Stoll, and H. Preuss, Theor. Chim. Acta 70, 407 (1986).
25. V. R. Saunders and J. H. van Lenthe, Mol. Phys. 48, 923 (1983).
26. G. C. Lie and E. Clementi, J. Chem. Phys. 60, 1275 (1974).
27. M. A. Buijse, Ph.D. thesis, Vrije Universiteit, Amsterdam, The Netherlands, 1991.
28. G. te Velde and E. J. Baerends, J. Comp. Phys. 99, 84 (1992).
29. O. V. Gritsenko, R. van Leeuwen, E. van Lenthe, and E. J. Baerends, Phys. Rev. A 51, 1944 (1995).
30. J. C. Slater, Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4.
31. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
32. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
33. S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. Froese Fischer, Phys. Rev. A 47, 3649 (1993).
34. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
35. U. von Barth, in The Electronic Structure of Complex Systems, NATO ASI Series B 113, edited by P. Phariseau and W. Temmerman (Plenum, New York, 1984).
36. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
37. C. O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
38. R. C. Morrison and Q. Zhao, Phys. Rev. A 51, 1980 (1995).
39. K. Ruedenberg, Rev. Mod. Phys. 39, 326 (1962).
40. M. J. Feinberg and K. Ruedenberg, J. Chem. Phys. 54, 1495 (1971).
41. A. Rozendaal and E. J. Baerends, Chem. Phys. 95, 57 (1985).
42. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985).
43. R. van Leeuwen, O. V. Gritsenko, and E. J. Baerends, Z. Phys. D 33, 229 (1995).
44. V. W. Maslen, Proc. Phys. Soc. (London) A 69, 734 (1956).
45. G. Sperber, Int. J. Quantum Chem. 6, 881 (1972).
46. W. L. Luken and D. N. Beratan, Theor. Chim. Acta 61, 265 (1982).
47. M. A. Buijse and E. J. Baerends, in Density Functional Theory of Molecules, Clusters and Solids, edited by D. E. Ellis (Kluwer, Amsterdam, 1995), p. 1.
48. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 45, 101 (1992).
49. A. Görling, Phys. Rev. A 46, 3753 (1992).