Density functional theory and density matrices
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.
- 1.R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules. Oxford University Press, New York (1989).Google Scholar
- 3.E.S. Kryachko and E.V. Ludeña, Energy Density Functional Theory of Many-Electron Systems. Kluwer, Dordrecht (1990).Google Scholar
- 4.S.B. Trickey, (ed) Density Functional Theory of Many Fermion Systems. Academic Press, London (1990).Google Scholar
- 5.J.K. Labanowski and J.W. Andzelm, (eds) Density Functional Methods in Chemistry. Springer, New York (1991).Google Scholar
- 6.N.H. March, Electron Density Theory of Atoms and Molecules. Academic Press, London (1992).Google Scholar
- 7.E.K.U. Gross and R.M. Dreizler, (eds) Density Functional Theory. Plenum, New York (1995).Google Scholar
- 8.R.F. Nalewajski, (ed) Topics in Current Chemistry: Density Functional Theory. Springer, Heidelberg (in press) (1996).Google Scholar
- 11.A. Holas and N.H. March, Int. J. Quantum Chem. (in press) (1996).Google Scholar
- 13.A. Holas and N.H. March, to be published (1996).Google Scholar
- 15.W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).Google Scholar
- 18.M. Levy and N.H. March, Phys. Rev. A (in press) (1996).Google Scholar
- 19.A. Holas and M. Levy, to be published (1996).Google Scholar