Conventional Quantum Chemical Correlation Energy Versus Density-Functional Correlation Energy

ACS Symposium Series

Volumn 629, Issue , 1996, Pages 42-53

  Gross, E K U ^a   Petersilka, M ^a   Grabo, T ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 1542579201     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: 10.1021/bk-1996-0629.ch003     Document Type: Article

References (41)

1. R. M. Dreizler, E.K.U. Gross. Density Functional Theory; Springer-Verlag: Berlin Heidelberg, 1990
2. R.G. Parr, W. Yang. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989
3. V. Sahni, M. Levy, Phys. Rev. B 33, 3869 (1986)
4. M. Levy, Proc. Natl. Acad. Sci. USA 76, 6062 (1979)
5. S. Baroni, E. Tuncel, J. Chem. Phys. 79, 6140 (1983)
6. M. Levy, J. P. Perdew, V. Sahni, Phys. Rev. A 30, 2745 (1984)
7. H. Stoll, A. Savin. In Density Functional Methods in Physics; R. M. Dreizler, J. da Providencia, Eds.: NATO ASI Series B123; Plenum: New York London, 1985; p 177.
8. A. Savin, H. Stoll, H. Preuss, Theor. Chim. Acta 70, 407 (1986)
9. M. Levy, R. K. Pathak, J. P. Perdew, S. Wei, Phys. Rev. A 36, 2491 (1987)
10. M. Levy, Phys. Rev. A 43, 4637 (1991)
11. A. Görling, M. Levy, Phys. Rev. A 45, 1509 (1992)
12. A. Görling, M. Levy, Phys. Rev. A 47, 13105 (1993)
13. C.J. Umrigar, X. Gonze, Phys. Rev. A 50, 3827 (1994)
14. A. Görling, M. Ernzerhof, Phys. Rev. A, in press (1995)
15. R. Colle, D. Salvetti, Theor. Chim. Acta 37, 329 (1975)
16. R. Colle, D. Salvetti, Theor. Chim. Acta 53, 55 (1979)
17. T. Grabo, E.K.U. Gross, Chem. Phys. Lett., 240, 141 (1995); Erratum: ibid. 241, 635 (1995)
18. P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964)
19. E.H. Lieb. In Physics as Natural Philosophy; A. Shimony, H. Feshbach, Eds.; MIT Press: Cambridge, 1982; p. 111; a revised version appeared in Int. J. Quant. Chem. 24, 243 (1983)
20. E.H. Lieb. In Physics as Natural Philosophy; A. Shimony, H. Feshbach, Eds.; MIT Press: Cambridge, 1982; p. 111; a revised version appeared in Int. J. Quant. Chem. 24, 243 (1983)
21. M. Levy, Phys. Rev. A 26, 1200 (1982)
22. W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
23. P.W. Payne, J. Chem. Phys. 71, 490 (1979)
24. A. Görling, Phys. Rev. A 46, 3753 (1992)
25. R. van Leeuwen, E.J. Baerends, Phys. Rev. A 49 2412 (1994)
26. Q. Zhao, R. C. Morrison, R. G. Parr, Phys. Rev. A 50, 2138 (1994)
27. E. Engel, J.A. Chevary, L.D. Macdonald, S.H. Vosko, Z. Phys. D 23, 7 (1992)
28. E. Engel, S.H. Vosko, Phys. Rev. A 47, 2800 (1993)
29. C. J. Umrigar, X. Gonze, unpublished; a preliminary version of the Ne data was published in High Performance Computing and its Application to the Physical Sciences, proceedings of the Mardi Gras '93 Conference, D. A. Browne et al. Eds.; World Scientific, Singapore: 1993
30. The QC values for Be and Ne are taken from [38]; the QC values for the two electron systems are the differences between the total energies taken from [13] and HF total energies obtained with our program.
31. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988)
32. J.P. Perdew. In Electronic structure of solids '91, P. Ziesche and H. Eschrig Eds.; Akademie Verlag, Berlin: 1991; and J.P. Perdew and Y. Wang, Tulane University, unpublished.
33. J.P. Perdew. In Electronic structure of solids '91, P. Ziesche and H. Eschrig Eds.; Akademie Verlag, Berlin: 1991; and J.P. Perdew and Y. Wang, Tulane University, unpublished.
34. S.J. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200 (1980)
35. R.T. Sharp, G.K. Horton, Phys. Rev. 90, 317, (1953)
36. J.D. Talman, W.F. Shadwick, Phys. Rev. A 14, 36 (1976)
37. J.B. Krieger, Y. Li, G.J. Iafrate, Phys. Rev. A 45, 101 (1992)
38. J.B. Krieger, Y. Li, G.J. Iafrate, Phys. Rev. A 46, 5453 (1992)
39. J.B. Krieger, Y. Li, G.J. Iafrate, Phys. Rev. A 47, 165 (1993)
40. S.J. Chakravorty, S.R. Gwaltney, E.R. Davidson, F.A. Parpia, C. Froese Fischer, Phys. Rev. A 47, 3649 (1993)
41. A.D. Becke, Phys. Rev. A 38, 3098 (1988)