THEORY OF THE INHOMOGENEOUS ELECTRON LIQUID, TRANSCENDING HARTREE-FOCK

It is first pointed out that in the jellium model of the homogeneous electron liquid, the correlation energy EC/7V per particle can be directly related to the ratio of the single-particle kinetic energy Ts to the exchange energy A. The relevance of this result to the inhomogeneous electron liquid is then explored for light atoms. Such a relation again obtains, but with a markedly different coefficient of proportionality. With such a form of correlation energy, Ec the Euler equation of density functional theory has somewhat reduced “coefficients” of δTs/δρ(r) and δA/δρr). The Hartree-Fock Euler equation is regained by putting Ec= 0. Modified Slater-Kohn-Sham equations are obtained, their use being illustrated by an atomic example. © 1992, Taylor & Francis Group, LLC. All rights reserved.