Towards reliable calculations of thermal rate constants: ring polymer molecular dynamics for the OH + HBr \(\to\) Br + H\(_2\)O reaction

We combined Moment Tensor Potential (MTP) and Ring Polymer Molecular Dynamics (RPMD) for calculating the thermal rate constants of the OH + HBr system. We used the active learning (AL) algorithm for constructing a training set during RPMD. We compared the obtained RPMD-AL-MTP rate constants with the...

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Veröffentlicht in:	arXiv.org 2024-06
Hauptverfasser:	Novikov, Ivan S, Makarov, Edgar M, Shapeev, Alexander V, Suleimanov, Yury V
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Best practice Chemical reactions Electronic structure Machine learning Mathematical analysis Molecular dynamics Potential energy Rate constants Tensors
Online-Zugang:	Volltext
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