Consistent density functional theory-based description of ion hydration through density-corrected many-body representations

Delocalization error constrains the accuracy of density functional theory in describing molecular interactions in ion–water systems. Using Na+ and Cl− in water as model systems, we calculate the effects of delocalization error in the SCAN functional for describing ion–water and water–water interacti...

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Veröffentlicht in:	The Journal of chemical physics 2023-11, Vol.159 (18)
Hauptverfasser:	Palos, Etienne, Caruso, Alessandro, Paesani, Francesco
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Density functional theory Error correction Hydration Model accuracy Molecular dynamics Molecular interactions Physics Sodium Solvation Water
Online-Zugang:	Volltext
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