Classical Coulomb Energies JL (ρ) and JNL (ρ) of an Atomic Charge Distribution Studies with Partitioned Charge Density Function

Abstract

Density functional (DF) theory provides a methodology to study atomic and molecular systems in terms of the electron density function {ρ(r)} instead of the many-particle wave function  Ψ(r). The Pacios density function has been used to calculate the J_L(ρ) and J_NL(ρ) as classical coulomb energies under various models. The results obtained are in good agreement with the Hartree-Fock estimates.