Many-electron self-interaction error in approximate density functionals.

Published

Journal Article

One of the most important challenges in density functional theory (DFT) is the proper description of fractional charge systems relating to the self-interaction error (SIE). Traditionally, the SIE has been formulated as a one-electron problem, which has been addressed in several recent functionals. However, these recent one-electron SIE-free functionals, while greatly improving the description of thermochemistry and reaction barriers in general, still exhibit many of the difficulties associated with SIE. Thus we emphasize the need to surpass this limit and shed light on the many-electron SIE. After identifying the sufficient condition for functionals to be free from SIE, we focus on the symptoms and investigate the performance of most popular functionals. We show that these functionals suffer from many-electron SIE. Finally, we give a SIE classification of density functionals.

Full Text

Duke Authors

Cited Authors

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

Published Date

  • November 2006

Published In

Volume / Issue

  • 125 / 20

Start / End Page

  • 201102 -

PubMed ID

  • 17144681

Pubmed Central ID

  • 17144681

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.2403848

Language

  • eng