Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

Published 2020 View Full Article

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Title
Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume 16, Issue 4, Pages 2181-2191
Publisher
American Chemical Society (ACS)
Online
2020-03-11
DOI
10.1021/acs.jctc.9b00975

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