Generalized DFTB repulsive potentials from unsupervised...

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Journal of Chemical Theory and Computation 2018 / 03

Generalized DFTB repulsive potentials from unsupervised machine learning

Kranz, Julian J., Kubillus, Maximilian, Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole, Elstner, Marcus
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Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.7b00933
Date:
March, 2018
File:
PDF, 1.56 MB
english, 2018
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