most citedMLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods

31 citations · 31 across the 1 of their papers we have counts for

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physics.chem-ph2024★ 31 cited

MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods

Lina Zhang, Sebastian V. Pios, Mikołaj Martyka +7

We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev (LZBL) algorithm. The dynami…