Rigorous formulation of the Kohn and Sham theory

Abstract

The theory of Kohn and Sham treats a system of interacting electrons by establishing a correspondence between this system and a noninteracting system. In this paper we develop a new formulation of this theory, which differs from the original by its rigor and by the more correct treatment of the kinetic energy term. This new formulation has the additional advantage that it bypasses the $v$ representability requisite of the original Hohenberg-Kohn-Sham theory.