First-Order Correlation-Kinetic Contribution to Kohn-Sham Exchange Charge Density Function in Atoms,Using Quantal Density Functional Theory Approach

摘要

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 nd~(10)(n = 3-5) subshells are discussed through comparisons with similar calculations on Ca,Sr,and Ba,wherein nd~(10) electrons are absent.