Self-interaction correction with Wannier functions

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.

10 pages, 5 figures

References in corpus (3)

• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
• Atomic self-interaction correction for molecules and solids

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