Energy density analysis with Kohn–Sham orbitals

Abstract

We have proposed a new technique analyzing the results of the density functional theory calculations in the Kohn–Sham (KS) approach. It is named the energy density analysis (EDA), which partitions the total energy of the molecular system into atomic energies. The EDA involves two partition schemes. One is for the exchange-correlation energy computed by the numerical quadrature method with the grid points. The other is for the kinetic, nuclear attraction, Coulomb, and exact exchange energies computed by the analytical integration with the KS orbitals. Numerical applications of the EDA to H 2O molecule confirm its reliability and usefulness.