On a solution of the self-interaction problem in Kohn–Sham density functional theory

In this work, we report on a methodology for the treatment of the Coulomb energy and potential in Kohn–Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional derivative of the Coulomb energy with respect to...

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Veröffentlicht in:	The Journal of physics and chemistry of solids 2014-06, Vol.75 (10)
Hauptverfasser:	Däne, Markus, Gonis, A., Nicholson, Don M., Stocks, George M.
Format:	Artikel
Sprache:	eng
Schlagworte:	density functional theory electron correlation electronic structure theory exact exchange exchange energy exchange potential local density approximation MATERIALS SCIENCE self-interaction free
Online-Zugang:	Volltext
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