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Density functional theory and density matrices

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

Abstract

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.

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Copyright information

© Springer-Verlag 1996

Authors and Affiliations

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

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