Stretching Bonds without Breaking Symmetries in Density Functional Theory

Kohn–Sham density functional theory (KS-DFT) stands out among electronic structure methods due to its balance of accuracy and computational efficiency. However, to achieve chemically accurate energies, standard density functional approximations in KS-DFT often need to break underlying symmetries, a...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry letters 2024-01, Vol.15 (3), p.826-833
Hauptverfasser:	Shi, Yuming, Shi, Yi, Wasserman, Adam
Format:	Artikel
Sprache:	eng
Schlagworte:	Physical Insights into Quantum Phenomena and Function
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!