Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction

In this proof-of-concept paper, we show how exchange-correlation effects can be simply recovered for interatomic energies within the interacting quantum atoms decomposition when local, gradient generalized, or meta-gradient generalized approximations are used in density functional theory (DFT) calcu...

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Veröffentlicht in:	Journal of computational chemistry 2024-10, Vol.45 (27), p.2270-2283
Hauptverfasser:	Tognetti, Vincent, Joubert, Laurent
Format:	Artikel
Sprache:	eng
Schlagworte:	Decomposition Density functional theory Inhomogeneity
Online-Zugang:	Volltext
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