On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method

The Fermi-Löwdin orbital self-interaction correction (FLOSIC) formalism is a novel method for implementing the Perdew-Zunger self-interaction correction (PZ-SIC) in density functional theory calculations. In this paper we consider how the use of Fermi orbitals affects total energies and other calcul...

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Veröffentlicht in:	Journal of chemical theory and computation 2018-07, Vol.14 (8)
Hauptverfasser:	Withanage, Kushantha K., Trepte, Kai, Peralta, Juan E., Baruah, Tunna, Zope, Rajendra, Jackson, Koblar A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical calculations Electrical energy Energy INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Molecules Quantum mechanics
Online-Zugang:	Volltext
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