Self-interaction correction with Wannier functions

Details Self-interaction correction with Wannier functions Self-interaction correction with Wannier functions

2007-06-21

arxiv.org/abs/0706.3210v1

Phys. Rev. B 77, 155106 (2008)

Physics

Condensed Matter

Other Condensed Matter

10 pages, 5 figures

Scientific paper

10.1103/PhysRevB.77.155106

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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