Nonlocal-density approximation for exploring kinetic energy anisotropies

Abstract

A general procedure for the extraction of directional kinetic energies and Compton profiles exclusively from total molecular electron densities has been developed within the nonlocal-density approximation. The estimation of directional kinetic energies and Compton profiles requires the computation of an average electron density ρ^~(r). However, the kinetic energy anisotropy can be evaluated easily by integrating simple functions of electron density and their partial derivatives. The procedure has been tested for the H₂ molecule, where good agreement is found with the results obtained directly from the corresponding wave functions.