Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch

Published 2020 View Full Article

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Title
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume 16, Issue 8, Pages 4951-4962
Publisher
American Chemical Society (ACS)
Online
2020-07-02
DOI
10.1021/acs.jctc.0c00243

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