Localization and delocalization errors in density functional theory and implications for band-gap prediction

Abstract

The band-gap problem and other systematic failures of approximate functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to delocalization and localization errors in large or bulk systems. Functionals whose energy is convex for fractional charges such as LDA display an incorrect apparent linearity in the bulk limit, due to the delocalization error. Concave functionals also have an incorrect apparent linearity in the bulk calculation, due to the localization error and imposed symmetry. This resolves an important paradox and opens the possibility to obtain accurate band-gaps from DFT.

4 pages 4 figures

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