First-order correlation-kinetic contribution to Kohn-Sham exchange charge density function in atoms, using quantal density functional theory approach

Abstract

Using the static exchange-correlation charge density concept, the total integrated exchange-charge density function is calculated within the nonrelativistic spin-restricted exchange-only (i) optimized effective potential model, and (ii) nonvariational local potential derived from the exchange-only work potential within the quantal density functional theory, for the ground-state isoelectronic series: Ga⁺, Zn, Cu⁻; In⁺, Cd, Ag⁻; and Tl⁺, Hg, Au⁻. The difference between the exchange charge density function derived from these potentials is employed to evaluate the first-order correlation-kinetic contribution to the integrated exchange charge density. This contribution is found to be important for both the intra- and inter-shell regions. Screening effects on the contribution due to the nd¹⁰ (n=3-5) subshells are discussed through comparisons with similar calculations on Ca, Sr, and Ba, wherein nd¹⁰ electrons are absent.