Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, Li H+, and Ne2+

Adrienn Ruzsinszky, John P. Perdew, G. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria

Research output: Contribution to journalArticle

207 Citations (Scopus)

Abstract

The common density functionals for the exchange-correlation energy make serious self-interaction errors in the molecular dissociation limit when real or spurious noninteger electron numbers N are found on the dissociation products. An " M -electron self-interaction-free" functional for positive integer M is one that produces a realistic linear variation of total energy with N in the range of M-1

Original languageEnglish
Article number104102
JournalThe Journal of Chemical Physics
Volume126
Issue number10
DOIs
Publication statusPublished - 2007

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functionals
dissociation
Electrons
integers
electrons
interactions
energy
products

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, Li H+, and Ne2+. / Ruzsinszky, Adrienn; Perdew, John P.; Csonka, G.; Vydrov, Oleg A.; Scuseria, Gustavo E.

In: The Journal of Chemical Physics, Vol. 126, No. 10, 104102, 2007.

Research output: Contribution to journalArticle

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