Lieb-Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem

Compliance with the Lieb-Oxford bound for the indirect Coulomb energy and for the exchange-correlation energy is investigated for a number of density-functional methods based on the adiabatic-connection fluctuation-dissipation (ACFD) theorem to treat correlation. Furthermore, the correlation contrib...

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Veröffentlicht in:	Faraday discussions 2020-12, Vol.224, p.79-97
Hauptverfasser:	Erhard, Jannis, Fauser, Steffen, Kalaß, Simon, Moerman, Evgeny, Trushin, Egor, Görling, Andreas
Format:	Artikel
Sprache:	eng
Schlagworte:	Adiabatic flow Chemical bonds Correlation Density Electron gas Exchanging Functionals Helium atoms Kernels Mathematical analysis Theorems
Online-Zugang:	Volltext
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