Combining density-functional theory and density-matrix-functional theory

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 82, Issue 5, 2010, Pages

  Rohr, Daniel R ^a   Toulouse, Julien ^b   Pernal, Katarzyna ^a  

^a LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COSTS; DENSITY FUNCTIONALS; DENSITY MATRIX; DISSOCIATION CURVES; ELECTRONIC INTERACTIONS; FUNCTIONAL THEORY; STATIC AND DYNAMIC; DENSITY FUNCTIONAL APPROXIMATIONS; PERDEW-BURKE-ERNZERHOF;

TIME VARYING SYSTEMS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 78649534864     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.82.052502     Document Type: Article

References (21)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, J. Chem. Phys. 107, 5007 (1997).
4. A. Savin, in Recent Developments and Applications of Modern Density Functional Theory, edited by J.M. Seminario (Elsevier, Amsterdam, 1996), pp. 327-357.
5. E. J. Baerends, Phys. Rev. Lett. 87, 133004 (2001).
6. A. J. Cohen, P. Mori-Sánchez, and W. Yang, J. Chem. Phys. 129, 121104 (2008).
7. T. Gilbert, Phys. Rev. B 12, 2111 (1975).
8. A. Müller, Phys. Lett. A 105, 446 (1984).
9. S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. 81, 866 (1998).
10. M. Buijse and E.-J. Baerends, Mol. Phys. 100, 401 (2002).
11. O. V. Gritsenko, K. Pernal, and E.-J. Baerends, J. Chem. Phys. 122, 204102 (2005).
12. D. R. Rohr, K. Pernal, O. V. Gritsenko, and E.-J. Baerends, J. Chem. Phys. 129, 164105 (2008).
13. E. Cancès and K. Pernal, J. Chem. Phys. 128, 134108 (2008).
14. H. Stoll and A. Savin, in Density Functional Methods in Physics, edited by R.M. Dreizler and J. da Providencia (Plenum, New York, 1985), pp. 177-207.
15. J. Toulouse, F. Colonna, and A. Savin, Phys. Rev. A 70, 062505 (2004).
16. K. Pernal, Phys. Rev. A 81, 052511 (2010).
17. E. Goll, H. Werner, and H. Stoll, Phys. Chem. Chem. Phys. 7, 3917 (2005).
18. M. Levy, Proc. Natl. Acad. Sci. USA. 76, 6062 (1979).
19. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz et al., MOLPRO, version 2008.2, a package of ab initio programs, (2008), see [http://www.molpro.net].
20. J. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
21. G. C. Lie and E. Clementi, J. Chem. Phys. 60, 1275 (1974).