Automated calculation of thermal rate coefficients using ring polymer molecular dynamics and machine-learning interatomic potentials with active learning
2018 ◽
Vol 20
(46)
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pp. 29503-29512
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Keyword(s):
We propose a methodology for the fully automated calculation of thermal rate coefficients of gas phase chemical reactions, which is based on combining ring polymer molecular dynamics (RPMD) and machine-learning interatomic potentials actively learning on-the-fly.
2019 ◽
Vol 151
(22)
◽
pp. 224105
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Keyword(s):
2018 ◽
Vol 20
(2)
◽
pp. 1231-1239
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Keyword(s):
2018 ◽
Vol 706
◽
pp. 383-387
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2020 ◽
Vol 22
(1)
◽
pp. 344-353
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2013 ◽
Vol 138
(22)
◽
pp. 221103
◽
2014 ◽
Vol 140
(6)
◽
pp. 064103
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Keyword(s):
2019 ◽
Vol 32
(3)
◽
pp. 313-318
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2017 ◽
Vol 121
(26)
◽
pp. 5067-5067
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Keyword(s):