The self-interaction correction to the local spin density model: effect on atomic momentum space properties

Abstract

Perdew and Zunger showed that the exact energy density functional for the ground state is strictly self-interaction-free. However, the local spin density (LSD) approximation lacks this self-interaction correction (SIC). Perdew and Zunger studied the effect on coordinate-space properties of incorporating the SIC. In the present study we examine the effect of SIC on momentum space properties, viz. the electron momentum distribution, ⊂_p⊃ values, electron momentum densities and the Compton profiles for atoms He to Ar. A remarkable improvement is seen in all the momentum space properties of the SIC LSD model over the LSD model when compared to their near Hartree-Fock counterparts.