Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms

In the so-called Interacting Quantum Atoms (IQA) approach, the molecular energy is numerically decomposed as a sum of atomic and diatomic contributions. While proper formulations have been put forward for both Hartree–Fock and post-Hartree–Fock wavefunctions, this is not the case for the Kohn–Sham d...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2023-06, Vol.158 (23)
Hauptverfasser:	Gimferrer, Martí, Salvador, Pedro
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical bonds Correlation Covalent bonds Decomposition Density functional theory Diels-Alder reactions Electron energy Exchanging Hartree approximation Mathematical analysis Physics Scaling factors Sums Wave functions
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!