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

Published

Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Mori-Sánchez, P; Cohen, AJ; Yang, W

Published Date

  • April 7, 2008

Published In

Volume / Issue

  • 100 / 14

Start / End Page

  • 146401 -

PubMed ID

  • 18518055

Pubmed Central ID

  • 18518055

Electronic International Standard Serial Number (EISSN)

  • 1079-7114

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/physrevlett.100.146401

Language

  • eng