Subsystem Density Functional Theory Augmented by a Delta Learning Approach to Achieve Kohn–Sham Accuracy

Simulations based on electronic structure theory naturally include polarization and have no transferability problems. In particular, Kohn–Sham density functional theory (KS-DFT) has become the method of reference for ab initio molecular dynamics simulations of condensed matter systems. However, the...

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Veröffentlicht in:	Journal of chemical theory and computation 2021-10, Vol.17 (10), p.6423-6431
Hauptverfasser:	Pauletti, Michela, Rybkin, Vladimir V, Iannuzzi, Marcella
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Condensed matter physics Condensed Matter, Interfaces, and Materials Configurations Density functional theory Electronic structure Kinetic energy Machine learning Molecular dynamics Sampling Self consistent fields Simulation Subsystems Water
Online-Zugang:	Volltext
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