Calculation of the total atomic binding energy with recently proposed kinetic-, exchange-, and correlation-energy functionals

Abstract

The functionals adopted in the present work are those of DePristo and Kress [Phys. Rev. A35, 438 (1987)] for the kinetic energy, of Cedillo et al. [Phys. Rev. A38, 1697 (1988)] for the exchange energy, and of Wilson and Levy [Phys. Rev. B41, 12930 (1990)] for the correlation energy. In addition to the kinetic-, exchange-, and correlation-energy functionals, the total-energy functional used in the present calculations contains also the functional describing the interaction of the electrons with the atomic nucleus, and the functional describing the classical or direct part of the interaction among the electrons. Using these functionals, a two-parameter and a three-parameter variational density-functional calculation of the total atomic binding energy of the Ne atom is carried out. The electron (number) density of the Ne atom is modeled by using hydrogenlike one-electron radial wavefunctions (with the 2s radial function orthogonalized to the 1s radial function) containing two/three variational parameters. It is found that the calculated correlation energies are in reasonable agreement with the correlation energy value obtained from the Wilson and Levy expression with a Hartree-Fock electron density.