A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems

TL;DR

This paper introduces a simplified self-interaction correction scheme using a non-local pseudopotential approach, significantly improving the accuracy of density functional calculations for magnetic and strongly-correlated materials with minimal additional computational effort.

Contribution

It proposes a novel, efficient pseudopotential-based method for self-interaction correction that enhances the accuracy of local-spin-density functional calculations in complex materials.

Findings

Significantly reduces errors in magnetic and correlated systems

Improves LSDA results with minimal computational overhead

Applicable to a variety of compounds

Abstract

Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in the density functional. Since the application of a fully self-consistent self-interaction correction is highly demanding even for moderately large systems, we pursue a strategy of approximating the self-interaction corrected potential with a non-local, pseudopotential-like projector, first generated within the isolated atom and then updated during the self-consistent cycle in the crystal. This scheme, whose implementation is totally uncomplicated and particularly suited for the pseudopotental formalism, dramatically improves the LSDA results for a variety of compounds with a minimal increase of computing cost.