Ionization potentials and fundamental gaps in atomic systems from the Ensemble-DFT approach

Calculations in Kohn–Sham density functional theory crucially rely on high-quality approximations for the exchange-correlation (xc) functional. Standard local and semi-local approximations fail to predict the ionization potential (IP) and the fundamental gap, departing from the Kohn–Sham orbital ene...

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Veröffentlicht in:	The Journal of chemical physics 2023-04, Vol.158 (15)
Hauptverfasser:	Lavie, Sharon, Goshen, Yuli, Kraisler, Eli
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Density functional theory Ionization potentials Orbitals Periodic table Physics
Online-Zugang:	Volltext
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