The Kohn-Sham Scheme

Abstract

The variational principle of Hohenberg and Kohn allows the determination of the exact ground state density of a specified many-particle system. Possible advantages of a replacement of the direct variation with respect to the density by the intermediary of an orbital picture were first emphasized by Kohn and Sham (1965). The resulting selfconsistent scheme has since become a mainstay of applications of the density functional formalism.