Density functional theory and density matrices

  • A. Holas
Conference paper
Part of the Lecture Notes in Physics book series (LNP, volume 477)


Recent investigations of the exchange-correlation potential of the Kohn-Sham (KS) scheme, making use of three equations satisfied by density matrices, are summarized and systematized. They lead to three exact expressions for the potential in terms of low-order density matrices of the interacting system and the KS system, and three approximations for the exchange-only potential in terms of the KS matrices. The application of the perturbation theory of Görling and Levy permits the formulation of a computational scheme in which the exact exchange potential and consecutive terms of the expanded correlation potential can be obtained within an extended KS approach.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules. Oxford University Press, New York (1989).Google Scholar
  2. 2.
    R.M. Dreizler and E.K.U. Gross, Density Functional Theory. Springer, Berlin (1990).zbMATHGoogle Scholar
  3. 3.
    E.S. Kryachko and E.V. Ludeña, Energy Density Functional Theory of Many-Electron Systems. Kluwer, Dordrecht (1990).Google Scholar
  4. 4.
    S.B. Trickey, (ed) Density Functional Theory of Many Fermion Systems. Academic Press, London (1990).Google Scholar
  5. 5.
    J.K. Labanowski and J.W. Andzelm, (eds) Density Functional Methods in Chemistry. Springer, New York (1991).Google Scholar
  6. 6.
    N.H. March, Electron Density Theory of Atoms and Molecules. Academic Press, London (1992).Google Scholar
  7. 7.
    E.K.U. Gross and R.M. Dreizler, (eds) Density Functional Theory. Plenum, New York (1995).Google Scholar
  8. 8.
    R.F. Nalewajski, (ed) Topics in Current Chemistry: Density Functional Theory. Springer, Heidelberg (in press) (1996).Google Scholar
  9. 9.
    H. Nakatsuji, Phys. Rev. A 14, 41 (1976).ADSGoogle Scholar
  10. 10.
    K.A. Dawson and N.H. March, J. Chem. Phys. 81, 5850 (1984).CrossRefADSMathSciNetGoogle Scholar
  11. 11.
    A. Holas and N.H. March, Int. J. Quantum Chem. (in press) (1996).Google Scholar
  12. 12.
    P. Ziesche, Phys. Lett. A 195, 213 (1994).ADSGoogle Scholar
  13. 13.
    A. Holas and N.H. March, to be published (1996).Google Scholar
  14. 14.
    A. Holas and N.H. March, Phys. Rev. A 51, 2040 (1995).ADSGoogle Scholar
  15. 15.
    W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).Google Scholar
  16. 16.
    M.K. Harbola and V. Sahni, Phys. Rev. Lett. 62, 489 (1989).CrossRefADSGoogle Scholar
  17. 17.
    A. Görling and M. Levy, Phys. Rev. B 47, 13105 (1993).ADSGoogle Scholar
  18. 18.
    M. Levy and N.H. March, Phys. Rev. A (in press) (1996).Google Scholar
  19. 19.
    A. Holas and M. Levy, to be published (1996).Google Scholar
  20. 20.
    A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994).ADSGoogle Scholar

Copyright information

© Springer-Verlag 1996

Authors and Affiliations

  • A. Holas
    • 1
  1. 1.Institute of Physical Chemistry of the Polish Academy of SciencesWarsawPoland

Personalised recommendations