Localized and canonical atomic orbitals in self-interaction corrected local density functional approximation

Abstract

The self-interaction corrected (SIC) version of the local spin density (LSD) approximation has been applied to the first two rows of the periodic table with particular emphasis on local orbital choice. These are the first SIC-LSD calculations for atomic systems that account for all nonspherical corrections and are based on a rigorous variational theory. The resulting total energies and orbital energies are improved in comparison to experiment and restore a desirable trend which is found in Hartree-Fock theory. We demonstrate that with a proper treatment of the SIC-LSD off-diagonal Lagrange multipliers, the viral theorem is satisfied at self-consistency. © 1988 American Institute of Physics.