Local scaling correction for reducing delocalization error in density functional approximations.

Published

Journal Article

Delocalization error is one of the most fundamental and dominant errors that plagues presently used density functional approximations. It is responsible for a large class of problems in the density functional theory calculations. For an effective and universal alleviation of the delocalization error, we develop a local scaling correction scheme by imposing the Perdew-Parr-Levy- Balduz linearity condition to local regions of a system. Our novel scheme is applicable to various mainstream density functional approximations. It substantially reduces the delocalization error, as exemplified by the significantly improved description of dissociating molecules, transition-state species, and charge-transfer systems. The usefulness of our novel scheme affirms that the explicit treatment of fractional electron distributions is essentially important for reducing the intrinsic delocalization error associated with approximate density functionals.

Full Text

Duke Authors

Cited Authors

  • Li, C; Zheng, X; Cohen, AJ; Mori-Sánchez, P; Yang, W

Published Date

  • February 4, 2015

Published In

Volume / Issue

  • 114 / 5

Start / End Page

  • 053001 -

PubMed ID

  • 25699437

Pubmed Central ID

  • 25699437

Electronic International Standard Serial Number (EISSN)

  • 1079-7114

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/physrevlett.114.053001

Language

  • eng