An Algorithm for Calculating Isoelectronic Changes in Energies, Densities, and One-Matrices

Abstract

An algorithm for the generation of approx. ground-state electron densities and approx. ground-state energy differences of isoelectronic processes for interacting and non-interacting systems is given. This is accomplished by starting exclusively from knowledge of the 1 isoelectronic ground-state seed d. .rho.A, the external potential which generates .rho.A, and the external potential for which the ground-state energy and d. are sought. Use is made of a matching theorem in conjunction with trial 1-matrixes, the virial theorem, and a variation of a Legendre transform idea.