Self-Interaction Error in Density Functional Theory: An Appraisal

Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn–Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we...

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Bibliographic Details
Published inThe journal of physical chemistry letters Vol. 9; no. 9; pp. 2353 - 2358
Main Authors Bao, Junwei Lucas, Gagliardi, Laura, Truhlar, Donald G
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 03.05.2018
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