Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression
Panosetti, Chiara, Engelmann, Artur, Nemec, Lydia, Reuter, Karsten, Margraf, Johannes TLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.9b00975
Date:
March, 2020
File:
PDF, 1.35 MB
english, 2020