Strictly correlated electrons in density-functional theory: A general formulation with applications to spherical densities

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 75, Issue 4, 2007, Pages

  Seidl, Michael ^a   Gori Giorgi, Paola ^b   Savin, Andreas ^b  

^a UNIVERSITY OF REGENSBURG   (Germany)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS;

CLASSICAL PROBLEMS; SPHERICAL DENSITIES; STRONG-INTERACTION LIMIT;

ELECTRONS;

EID: 34247403333     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.75.042511     Document Type: Article

References (34)

1. W. Kohn, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.1253 71, 1253 (1999).
2. A. E. Mattsson, Science SCIEAS 0036-8075 10.1126/science.1077710 298, 759 (2002).
3. A Primer in Density Functional Theory, edited by, C. Fiolhais, F. Nogueira, and, M. Marques, (Springer-Verlag, Berlin, 2003).
4. E. P. Wigner, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.46.1002 46, 1002 (1934);
5. E. P. Wigner, Trans. Faraday Soc. TFSOA4 0014-7672 10.1039/tf9383400678 34, 678 (1938).
6. M. Seidl, J. P. Perdew, and M. Levy, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.59.51 59, 51 (1999).
7. M. Seidl, J. P. Perdew, and S. Kurth, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.5070 84, 5070 (2000).
8. M. Seidl, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.60.4387 60, 4387 (1999).
9. M. Seidl, J. P. Perdew, and S. Kurth, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.62.012502 62, 012502 (2000);
10. M. Seidl, J. P. Perdew, and S. Kurth, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.72.029904 72, 029904 (E) (2005).
11. R. J. Magyar, W. Terilla, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1579465 119, 696 (2003).
12. T. Gimon, A. Görling, M. Seidl, and J. P. Perdew (unpublished).
13. A. Görling and M. Levy, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.13105 47, 13105 (1993);
14. A. Görling and M. Levy, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.52.4493 52, 4493 (1995).
15. E. Lieb, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560240302 24, 243 (1983).
16. C. Bunge (private communication). The full CI density of the Li atom has been computed with a very large basis set with eight s functions and up to k functions.
17. See, e.g., P. Fulde, Electron Correlation in Molecules and Solids (Springer, Berlin, 1995).
18. P. Ziesche, J. Tao, M. Seidl, and J. P. Perdew, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(2000)77:5<819::AID-QUA4>3.0.CO;2- Y 77, 819 (2000).
19. Á. Nagy and Zs. Jánosfalvi, Philos. Mag. PMHABF 1478-6435 10.1080/14786430500228564 86, 2101 (2006).
20. J. Cioslowski and K. Pernal, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2222361 125, 064106 (2006).
21. C. Filippi, X. Gonze, and C. J. Umrigar, in Recent Developments and Applications in Modern DFT, edited by, J. M. Seminario, (Elsevier, New York, 1996).
22. J. Toulouse (private communication). The sphericalized densities of the B and C atoms were obtained from variational Monte Carlo using accurate optimized wave functions
23. [see J. Toulouse and C. J. Umrigar, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2437215 126, 084102 (2007);
24. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Hennig, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.110201 98, 110201 (2007)].
25. A. I. Al-Sharif, R. Resta, and C. J. Umrigar, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.57.2466 57, 2466 (1998).
26. J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.2544 82, 2544 (1999);
27. J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.5179 82, 5179 (E) (1999).
28. M. Ernzerhof, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(96) 01225-0 263, 499 (1996); (private communication).
29. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075102 69, 075102 (2004);
30. J. Jung, P. Garcia-Gonzalez, J. E. Alvarellos, and R. W. Godby, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.69.052501 69, 052501 (2004).
31. P. Gori-Giorgi and A. Savin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.71.032513 71, 032513 (2005);
32. P. Gori-Giorgi and A. Savin, Philos. Mag. PMHABF 1478-6435 10.1080/14786430500199120 86, 2643 (2006);
33. Int. J. Mod. Phys. B IJPBEV 0217-9792 (to be published).
34. See, e.g., E. R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic Press, New York, 1976).