Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory

Journal of Chemical Physics

Volumn 110, Issue 2-12, 1999, Pages 2828-2835

  Colonna, François ^a   Savin, Andreas ^a  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; ELECTRON GAS; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; GROUND STATE; MATHEMATICAL TRANSFORMATIONS; MONTE CARLO METHODS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ADIABATIC COUPLING PROCESS; ELECTRON ELECTRON INTERACTION; GENERALIZED GRADIENT APPROXIMATION; LIEB LEGENDRE TRANSFORM; LOCAL DENSITY APPROXIMATION;

ELECTRON ENERGY LEVELS;

EID: 0033534860     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478234     Document Type: Article

References (42)

1. J. Harris and R. Jones, J. Phys. F 4, 1170 (1974).
2. D. Langieth and J. Perdew, Solid State Commun. 17, 1425 (1975).
3. O. Gunnarsson and B. Lundqvist, Phys. Rev. B 13, 4274 (1976).
4. A. Savin, F. Colonna, and J.-M. Teuler, in Electronic Density Functional Theory: Recent Progress and New Directions, edited by M. Das, G. Vignale, and J. Dobson (Plenum, New York, 1998).
5. M. Levy, in Density Functional Theory, edited by E. Gross and R. Dreizler (Plenum, New York, 1995), pp. 11-49.
6. A. Becke, J. Chem. Phys. 98, 1372 (1993).
7. K. Burke, J. P. Perdew, and M. Emzerhof, in Ref. 4.
8. R. Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal, R. J. Needs, and W. M. C. Foulkes, Phys. Rev. Lett. 28, 3350 (1997).
9. D. Joubert and G. Srivasta, J. Chem. Phys. (to be published).
10. E. Lieb, Int. J. Quantum Chem. 24, 243 (1983).
11. P. Hohnenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
12. M. Levy, in The Single-Particle Density in Physics and Chemistry, edited by N. March and B. Deb (Academic, London, 1987).
13. W. Yang, in Density Matrices and Density-Functionals, edited by R. Erdahl and V. H. Smith Jr. (Reidel, Dordrecht, 1987).
14. MOLPRO is a package of ab initio programs, written by H.-J. Werner, P. J. Knowles, J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor (1996).
15. S. Flügge, Practical Quantum Mechanics (Springer, Berlin, 1994).
16. F. Aryasetiawan and M. J. Stott, Phys. Rev. B 34, 4401 (1986).
17. M. Levy, Phys. Rev. A 26, 1200 (1982).
18. W. Press, S. Teukolsky, W. Vetterling, and B. Flannery, Numerical Recipes (Cambridge University Press, Cambridge, 1992), Subroutine amoeba.
19. C. O. Almbladh and A. C. Pedroza, Phys. Rev. A 29, 2322 (1984).
20. U. von Barth, in The Electronic Structure of Complex Systems, NATO ASI Series B: Physics Vol. 113, edited by P. Phariseau and W. Temmerman (Plenum, New York, 1984), p. 67.
21. B. Dunlap, J. Connolly, and J. Sabin, J. Chem. Phys. 71, 4993 (1979).
22. Q. Zhao and R. G. Parr, Phys. Rev. A 46, 2337 (1992).
23. M. Levy (private communication).
24. U. von Barth (private communication).
25. P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, Theor. Chim. Acta 98, 16 (1997).
26. Details are available on request or on our web site http:// www.lct.jussieu.fr/DFT.
27. C. Umrigar and X. Gonze, Phys. Rev. A 50, 3827 (1994).
28. C. Filippi, X. Gonze, and C. J. Umrigar, in Recent Developments and Applications of Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam, 1996).
29. E. Davidson, S. Hagstrom, S. Chakravorty, V. Umar, and C. Fischer, Phys. Rev. A 44, 7071 (1991).
30. S. Chakravorty, S. Gwaltney, E. Davidson, F. Parpia, and C. Fischer, Phys. Rev. A 47, 3649 (1993).
31. C.-J. Huang and C. Umrigar, Phys. Rev. A 56, 290 (1997).
32. E. Valderrama, E. Ludeña, and J. Hinze (unpublished).
33. S. Wolfram, The Mathematica Book (Wolfram Media, Cambridge, 1996).
34. M. Ernzerhof, Chem. Phys. Lett. 263, 499 (1996).
35. M. Seidl, M. Levy, and J. Perdew (unpublished).
36. S. Ivanov and M. Levy, J. Phys. Chem. A 102, 3151 (1998).
37. S. Ivanov and M. Levy, Theor. Chem. Acc. (submitted).
38. D. Freund, B. Huxtable, and J. Morgan III, Phys. Rev. A 29, 980 (1984).
39. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985).
40. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
41. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
42. S. Liu, R. G. Parr, and A. Nagy, Phys. Rev. A 52, 2645 (1995).