Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis

Abstract

Using classical electrostatics, the total effective integrated charge-density function is calculated for Be and Ne using the multiplicative potentials derived from (1) Hartree and (2) Hartree–Fock approximation to quantal density functional theory (3)exchange-only optimized effective potential and (4) Kohn–Sham exchange-correlation potential using the quantum Monte Carlo density. The evolution of effective integrated charge-density function for these atoms is examined as the electron correlation is built up stepwise from its absence to the stage of its near complete presence. These results provide a deeper understanding of the Kohn–Sham exchange-correlation potential in terms the correspondingly defined integrated charge-density functions based on the Poisson equation.