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arXiv · 0706.3210

Self-interaction correction with Wannier functions

Massimiliano Stengel·Nicola A. Spaldin
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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.

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Massimiliano Stengel, Nicola A. Spaldin. 2007-06-21. Self-interaction correction with Wannier functions. https://doi.org/10.1103/physrevb.77.155106

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