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…