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

The band-gap problem and other systematic failures of approximate exchange-correlation 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 and bulk systems. Functionals whose energy is convex for fractional charges such as the local density approximation 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 apparent paradox and identifies the physical nature of the error to be addressed to obtain accurate band gaps from density functional theory.

• Publication year

  2007

• Venue

  Physical Review Letters

• Publication date

  2007-08-27

• Fields of study

  Medicine, Physics

• Identifiers
  DOI 10.1103/PhysRevLett.100.146401arXiv 0708.3688PMID 18518055
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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