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

31 citations · 41 across the 3 of their papers we have counts for

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physics.chem-ph2025

Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics

Jakub Martinka, Mikołaj Martyka, Biman Medhi +2

Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping s…

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…