Development of exchange-correlation functionals with minimal many-electron self-interaction error.

Published

Journal Article

New exchange-correlation functionals that address the important issue of many-electron self-interaction are developed. This is carried out by considering the performance of the functional on systems with fractional numbers of electrons at the same time as more standard thermochemical tests. The inclusion of Coulomb-attenuated exchange in the functional is facilitated by use of the adiabatic connection coupled with a short-range and long-range splittings. The new functionals have a good performance on thermochemistry and a much improved description of the total energy versus number of electrons and henceforth a much smaller many-electron self-interaction error.

Full Text

Duke Authors

Cited Authors

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

Published Date

  • May 2007

Published In

Volume / Issue

  • 126 / 19

Start / End Page

  • 191109 -

PubMed ID

  • 17523789

Pubmed Central ID

  • 17523789

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.2741248

Language

  • eng