Density-related properties from self-interaction corrected density functional theory calculations

The Perdew–Zunger self-interaction correction (PZ-SIC) removes unphysical electron self-interaction from calculations employing standard density functional approximations. Doing so improves many computed properties, bringing them into better agreement with experimental observations or with results f...

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Veröffentlicht in:	The Journal of chemical physics 2021-01, Vol.154 (2), p.024102-024102
Hauptverfasser:	Withanage, Kushantha P. K., Bhattarai, Puskar, Peralta, Juan E., Zope, Rajendra R., Baruah, Tunna, Perdew, John P., Jackson, Koblar A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge density Density functional theory Dipole moments Mathematical analysis Properties (attributes) Quantum chemistry Scaling
Online-Zugang:	Volltext
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