A simple method to selectively scale down the self-interaction correction.
The method of Perdew and Zunger is commonly used to correct the self-interaction error of approximate density functionals. However, it has been shown that this orbital-based self-interaction correction (SIC) tends to overcorrect and often impairs molecular properties. We have recently proposed a method to improve the performance of the SIC by scaling it down in many-electron regions. In this communication, we present a simplification of this scheme. For every occupied orbital, we introduce a scaling factor determined by the ratio of the orbital density to the total spin-density. Thus, the magnitude of the correction is adjusted depending on how much orbital densities overlap with one another. Such a modification of the Perdew-Zunger SIC does not add any appreciable time to the computation, but significantly improves the accuracy for a number of benchmark properties.
Vydrov
Oleg A
OA
Department of Chemistry, Rice University, Houston, TX 77005, USA.
Scuseria
Gustavo E
GE