Self-interaction correction and the optimized effective potential

Abstract

Self-interaction is one of the most substantial problems in present-day density functional theory. A widely used approach to overcome this problem is the self-interaction correction proposed by Perdew and Zunger. However, the thus given functional not only depends on the orbitals explicitly but is also variant under unitary transformation of the orbitals. In this manuscript, we present a generalized version of the optimized effective potential equation which is able to deal with both problems in one go. Calculations for molecules exemplify the approach.