Perspective on “Self-consistent equations including exchange and correlation effects”

Abstract.

 The paper by Kohn and Sham (KS) is important for at least two reasons. First, it is the basis for practical methods for density functional calculations. Second, it has endowed chemistry and physics with an independent particle model with very appealing features. As expressed in the title of the KS paper, correlation effects are included at the level of one-electron equations, the practical advantages of which have often been stressed. An implication that has been less widely recognized is that the KS molecular orbital model is physically well-founded and has certain advantages over the Hartree–Fock model. It provides an excellent basis for molecular orbital theoretical interpretation and prediction in chemistry.