Novel method of self-interaction corrections in density functional calculations

• It is demonstrated that the commonly applied self-interaction correction (SIC) used in density functional theory does not remove all self-interaction. We present as an alternative a novel method that, by construction, is totally free from self-interaction

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density functional theory; self-interaction correction; local density approximation; band structure calculations; ground-state properties; BAND-STRUCTURE METHOD; ELECTRONIC-STRUCTURE; PR METAL; APPROXIMATION; TRANSITION; FORMALISM; SYSTEMS; OXIDES; CERIUM

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