Time-Reversible Implementation of MASH for Efficient Nonadiabatic Molecular Dynamics
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DOI: 10.1021/acs.jctc.4c01684
Abstract: In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which are only formally possible because of the deterministic… read more here.
Keywords: reversible implementation; time; efficient nonadiabatic; implementation mash ... See more keywords