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Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning

Fenris Lu,Lixue Cheng,Ryan J. DiRisio,Jacob M. Finney,Mark A. Boyer,Pattarapon Moonkaen,Jiace Sun,Sebastian J. R. Lee,J. Emiliano Deustua,Thomas F. Miller,Anne B. McCoy

Journal of Physical Chemistry A（2022）

Cited 17|Views34
Key words
Molecular Simulations,Computational Chemistry,Materials Discovery,Ab Initio Parametrization,Molecular Dynamics
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