Phase dilemma in density matrix functional theory

Journal of Chemical Physics

Volumn 120, Issue 13, 2004, Pages 5987-5992

  Pernal, Katarzyna ^a   Cioslowski, Jerzy ^a,b  

^a UNIVERSITY OF SZCZECIN   (Poland)

^b FLORIDA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY MATRIX FUNCTIONAL THEORY; ELECTRONIC WAVE FUNCTION;

EIGENVALUES AND EIGENFUNCTIONS; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; FUNCTIONS; INTEGRAL EQUATIONS; MATRIX ALGEBRA; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION;

ELECTRONIC STRUCTURE;

EID: 1942502917     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1651059     Document Type: Article

References (30)

1. R. A. Donnelly and R. G. Parr, J. Chem. Phys. 69, 4431 (1978); R. A. Donnelly, ibid. 71, 2874 (1979); M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062 (1979); S. Valone, J. Chem. Phys. 73, 1344 (1980); 73, 4653 (1980).
2. R. A. Donnelly and R. G. Parr, J. Chem. Phys. 69, 4431 (1978); R. A. Donnelly, ibid. 71, 2874 (1979); M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062 (1979); S. Valone, J. Chem. Phys. 73, 1344 (1980); 73, 4653 (1980).
3. R. A. Donnelly and R. G. Parr, J. Chem. Phys. 69, 4431 (1978); R. A. Donnelly, ibid. 71, 2874 (1979); M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062 (1979); S. Valone, J. Chem. Phys. 73, 1344 (1980); 73, 4653 (1980).
4. R. A. Donnelly and R. G. Parr, J. Chem. Phys. 69, 4431 (1978); R. A. Donnelly, ibid. 71, 2874 (1979); M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062 (1979); S. Valone, J. Chem. Phys. 73, 1344 (1980); 73, 4653 (1980).
5. R. A. Donnelly and R. G. Parr, J. Chem. Phys. 69, 4431 (1978); R. A. Donnelly, ibid. 71, 2874 (1979); M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062 (1979); S. Valone, J. Chem. Phys. 73, 1344 (1980); 73, 4653 (1980).
6. A. M. K. Müller, Phys. Lett. A 105, 446 (1984); M. A. Buijse and E. J. Baerends, Mol. Phys. 100, 401 (2002); M. A. Buijse, PhD thesis, Vrije Universiteit, Amsterdam, 1991; S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. 81, 866 (1998).
7. A. M. K. Müller, Phys. Lett. A 105, 446 (1984); M. A. Buijse and E. J. Baerends, Mol. Phys. 100, 401 (2002); M. A. Buijse, PhD thesis, Vrije Universiteit, Amsterdam, 1991; S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. 81, 866 (1998).
8. A. M. K. Müller, Phys. Lett. A 105, 446 (1984); M. A. Buijse and E. J. Baerends, Mol. Phys. 100, 401 (2002); M. A. Buijse, PhD thesis, Vrije Universiteit, Amsterdam, 1991; S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. 81, 866 (1998).
9. A. M. K. Müller, Phys. Lett. A 105, 446 (1984); M. A. Buijse and E. J. Baerends, Mol. Phys. 100, 401 (2002); M. A. Buijse, PhD thesis, Vrije Universiteit, Amsterdam, 1991; S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. 81, 866 (1998).
10. S. Goedecker and C. J. Umrigar, in Many-Electron Densities and Reduced Density Matrices, edited by J. Cioslowski (Kluwer, New York, 2000), p. 165.
11. A. Holas, Phys. Rev. A 59, 3454 (1999); G. Csanyi and T. A. Arias, Phys. Rev. B 61, 7348 (2000); G. Csanyi, S. Goedecker, and T. A. Arias, Phys. Rev. A 65, 032510 (2002).
12. A. Holas, Phys. Rev. A 59, 3454 (1999); G. Csanyi and T. A. Arias, Phys. Rev. B 61, 7348 (2000); G. Csanyi, S. Goedecker, and T. A. Arias, Phys. Rev. A 65, 032510 (2002).
13. A. Holas, Phys. Rev. A 59, 3454 (1999); G. Csanyi and T. A. Arias, Phys. Rev. B 61, 7348 (2000); G. Csanyi, S. Goedecker, and T. A. Arias, Phys. Rev. A 65, 032510 (2002).
14. W. Kutzelnigg, Theor. Chim. Acta 1, 327 (1963).
15. J. Cioslowski and K. Pernal, J. Chem. Phys. 115, 5784 (2001).
16. J. Cioslowski and K. Pernal, J. Chem. Phys. 116, 4802 (2002).
17. J. Cioslowski, P. Ziesche, and K. Pernal, Phys. Rev. B 63, 205105 (2001).
18. V. N. Staroverov and G. E. Scuseria, J. Chem. Phys. 117, 2489 (2002); A. J. Cohen and E. J. Baerends, Chem. Phys. Lett. 364, 409 (2002); J. M. Herbert and J. E. Harriman, J. Chem. Phys. 118, 10835 (2003).
19. V. N. Staroverov and G. E. Scuseria, J. Chem. Phys. 117, 2489 (2002); A. J. Cohen and E. J. Baerends, Chem. Phys. Lett. 364, 409 (2002); J. M. Herbert and J. E. Harriman, J. Chem. Phys. 118, 10835 (2003).
20. V. N. Staroverov and G. E. Scuseria, J. Chem. Phys. 117, 2489 (2002); A. J. Cohen and E. J. Baerends, Chem. Phys. Lett. 364, 409 (2002); J. M. Herbert and J. E. Harriman, J. Chem. Phys. 118, 10835 (2003).
21. J. Cioslowski, K. Pernal, and P. Ziesche, J. Chem. Phys. 117, 9560 (2002).
22. J. Cioslowski and R. L. Boada, J. Chem. Phys. 109, 4156 (1998); Chem. Phys. Lett. 307, 445 (1999).
23. J. Cioslowski and R. L. Boada, J. Chem. Phys. 109, 4156 (1998); Chem. Phys. Lett. 307, 445 (1999).
24. A. C. Hurley, J. E. Lennard-Jones, and J. A. Pople, Proc. R. Soc. London, Ser. A 220, 446 (1953); P. R. Surjan, Top. Curr. Chem. 203, 63 (1999); V. A. Rassolov, J. Chem. Phys. 117, 5978 (2002), and references cited therein.
25. A. C. Hurley, J. E. Lennard-Jones, and J. A. Pople, Proc. R. Soc. London, Ser. A 220, 446 (1953); P. R. Surjan, Top. Curr. Chem. 203, 63 (1999); V. A. Rassolov, J. Chem. Phys. 117, 5978 (2002), and references cited therein.
26. A. C. Hurley, J. E. Lennard-Jones, and J. A. Pople, Proc. R. Soc. London, Ser. A 220, 446 (1953); P. R. Surjan, Top. Curr. Chem. 203, 63 (1999); V. A. Rassolov, J. Chem. Phys. 117, 5978 (2002), and references cited therein.
27. J. Cioslowski, K. Pernal, and M. Buchowiecki, J. Chem. Phys. 119, 6443 (2003).
28. C. Kollmar and B. A. Hess, J. Chem. Phys. 119, 4655 (2003).
29. C. Kollmar and B. A. Hess, J. Chem. Phys. 120, 3158 (2004).
30. J. Cioslowski, M. Buchowiecki, and P. Ziesche, J. Chem. Phys. 119, 11570 (2003).