Self-interaction correction with Wannier functions

TL;DR

This paper investigates the implementation of the Perdew-Zunger self-interaction correction in a plane-wave Wannier function framework, revealing significant overcorrections and symmetry-breaking issues that limit its general applicability.

Contribution

It provides a detailed analysis of SIC-LDA with Wannier functions, highlighting limitations and suggesting the need for rotationally invariant functionals.

Findings

Large overcorrection of bandgaps in semiconductors and oxides

Symmetry breaking in transition-metal oxides and d-electron elements

Limitations of orbital-dependent potentials without spherical symmetry

Abstract

We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and wide-bandgap oxides show a large overcorrection of the LDA bandgap. Application to transition-metal oxides and elements with d electrons is hindered by a serious breaking of the spherical symmetry, which appears even in a closed shell free atom. Our results indicate that, when all spherical approximations are lifted, the general applicability of orbital-dependent potentials is very limited and should be reconsidered in favor of rotationally invariant functionals.