Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water
作者： Albert P. Bartók , Michael J. Gillan , Frederick R. Manby , Gábor Csányi
DOI: 10.1103/PHYSREVB.88.054104
关键词:
摘要: We show how machine learning techniques based on Bayesian inference can be used to enhance the computer simulation of molecular materials, focusing here on water. We train our …
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