Kohn-Sham effective potentials for spin-polarized atomic systems

Abstract

The Kohn-Sham effective potentials for selected lithium iso-electronic series (Z=3–10) and for the nitrogen atom have been obtained. Configuration interaction and the spin-unrestricted Hartree-Fock (SUHF) densities are used as input and the Kohn-Sham effective potentials for spin-majority and -minority channel are deduced, from which the exchange and correlation contributions are obtained. Accurate values are obtained for such quantities as exchange and exchange-correlation energies, Kohn-Sham orbital energies, and kinetic contributions to exchange and correlation energies. Comparison is made between the exchange potentials obtained from SUHF densities and from optimized effective potential calculations. The structure of the correlation potentials is discussed, and emphasis is put on how the potentials behave as functions of the electron density and the spin density. © 1996 The American Physical Society.