Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression
Author:
Affiliation:
1. Chair for Theoretical Chemistry, Technical University of Munich, Lichtenbergstr. 4, D-85747 Garching, Germany
Funder
Deutsche Forschungsgemeinschaft
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00975
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