MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods

We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev algorithm. The dynamics can be performed via Python API with a wide range of quantum mechanical (QM) and machine learning (ML) methods, including ab...

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Vydané v:	Journal of chemical theory and computation Ročník 20; číslo 12; s. 5043
Hlavní autori:	Zhang, Lina, Pios, Sebastian V, Martyka, Mikołaj, Ge, Fuchun, Hou, Yi-Fan, Chen, Yuxinxin, Chen, Lipeng, Jankowska, Joanna, Barbatti, Mario, Dral, Pavlo O
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 25.06.2024
ISSN:	1549-9626, 1549-9626
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