Self-interaction corrections in density functional theory

Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because o...

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Veröffentlicht in:	The Journal of chemical physics 2014-05, Vol.140 (18), p.18A513-18A513
Hauptverfasser:	Tsuneda, Takao, Hirao, Kimihiko
Format:	Artikel
Sprache:	eng
Schlagworte:	CHEMICAL BONDS DENSITY FUNCTIONAL METHOD Density functional theory Electron states Electrons Error correction Exchanging Formulations INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTERACTIONS KINETIC ENERGY Nuclei (nuclear physics) Organic chemistry
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