Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water

We investigate the interplay between functional-driven and density-driven errors in different density functional approximations within density functional theory (DFT) and the implications of these errors for simulations of water with DFT-based data-driven potentials. Specifically, we quantify densit...

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Veröffentlicht in:	Journal of chemical theory and computation 2022-06, Vol.18 (6), p.3410-3426
Hauptverfasser:	Palos, Etienne, Lambros, Eleftherios, Swee, Steven, Hu, Jie, Dasgupta, Saswata, Paesani, Francesco
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Chemistry Density functional theory Errors Molecular dynamics Molecular interactions Molecular orbitals Physics Quantum Electronic Structure Simulation Water
Online-Zugang:	Volltext
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