A comparison of self-interaction-corrected local correlation energy functionals

Abstract

A new selfinteraction-corrected local correlation energy functional is constructed to conform with the exact limiting behaviour in both one-electron systems and N-electron systems (N to infinity ) with slowly varying densities. It is combined with an exact treatment of exchange to selfconsistently calculate correlation energies, ionisation potentials, electron affinities, spin and number densities and diamagnetic susceptibilities for a number of atoms and ions. The results are compared with those from the Stoll-Pavlidou-Preuss (SPP) and the Perdew-Zunger (PZ) selfinteraction corrected forms as well as the Kohn-Sham (KS) form. For most of the above properties the new form is either as good as or better than the others. The authors conclude that for physical quantities that can be expressed as differences of energies or differences of spin up/down densities the exact exchange plus local correlation method is a viable and much simpler alternative to large configuration-interaction calculations for atoms and ions, especially for those with N>or=15.