Exchange-correlation potentials

Journal of Chemical Physics

Volumn 105, Issue 20, 1996, Pages 9200-9213

  Tozer, David J ^a   Ingamells, Victoria E ^a   Handy, Nicholas C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001203704     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472753     Document Type: Article

References (37)

1. V. E. Ingamells and N. C. Handy, Chem. Phys. Lett. 248, 373 (1996).
2. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
3. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1964).
4. We are told by R. G. Parr that E. Bright-Wilson stood up after hearing the Hohenberg-Kohn presentation and gave this argument. There is a hint that Bright-Wilson was thinking in this direction in his article in Structural Chemistry and Molecular Biology, edited by A. Rich and N. Davidson (Freeman, San Francisco, 1968), pp. 753-760.
5. C. O. Almbladh and A. P. Pedroza, Phys. Rev. A 29, 2322 (1984).
6. Á. Nagy, J. Phys. B 26, 43/1993);
7. Philos. Mag. B 69, 779 (1994).
8. P. Süle, O. V. Gritsenko, Á. Nagy, and E. J. Baerends, J. Chem. Phys. 103, 10085 (1995).
9. F. Arysetiawan and M. J. Stott, Phys. Rev. B 38, 2974 (1988);
10. J. Chen and M. J. Stott, Phys. Rev. A 44, 2816 (1991);
11. J. Chen, R. O. Esquivel, and M. J. Stott, Philos. Mag. B 69, 1001 (1994).
12. A. Görling and M. Ernzerhof, Phys. Rev. A 51, 4501 (1995).
13. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, Phys. Rev. A 52, 1870 (1995).
14. Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A 50, 2138 (1994).
15. A. D. Becke, Phys, Rev. A 38, 3098 (1988).
16. J. P. Perdew and K. Burke, Int. J. Quantum Chem. 57, 309 (1996).
17. P. M. W. Gill, Mol. Phys. 89 (1996).
18. M. Levy and J. P. Perdew, in Density Functional Methods in Physics, edited by R. M. Dreizier and J. da Providencia (Plenum, New York, 1985), pp. 11-30.
19. E. Fermi and E. Amaldi, Mem. R. Acad. Italia. 6, 117 (1934).
20. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
21. E. R. Davidson, in Reduced Density Matrices in Quantum Chemistry, (Academic, New York, 1976).
22. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
23. J. E. Harriman, Phys. Rev. A 24, 680 (1980).
24. G. B. Bacskay, Chem. Phys. 61, 385 (1981).
25. V. Termath and N. C. Handy, Chem. Phys. Lett. 235, 286 (1995).
26. A. D. Becke, J. Chem. Phys. 88, 2547 (1988).
27. C. W. Murray, N. C. Handy, and G. J. Laming, Mol. Phys. 78, 997 (1993).
28. R. Kobayashi, N. C. Handy, R. D. Amos, G. W. Trucks, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 95, 6723 (1991).
29. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
30. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
31. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
32. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
33. R. D. Amos, I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, G. J. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, P. Palmieri, J. E. Rice, E. D. Simandiras, A. J. Stone, M-D. Su, and D. J. Tozer, CADPAC6.0. The Cambridge Analytic Derivatives Package (Cambridge University Press, Cambridge, 1995).
34. Fundamentals of Neural Networks: Architectures, Algorithms, and Applications, edited by Laurene V. Fausett (Prentice Hall, New York, 1994).
35. BackProB is a Neural Network algorithm developed by M. J. Oldfield and D. J. C. MacKay.
36. R. G. Parr, S. Liu, A. A. Kugler, and A. Nagy, Phys. Rev. A 52, 969 (1995).
37. D. J. Tozer, M. E. Mura, R. D. Amos, and N. C. Handy, E.C.C.C.1 Computational Chemistry F.E.C.S. Conference 1994. AIP Conference Proceedings 330, 3 (1995).