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Validating Fewest-Switches Surface Hopping in the Presence of Laser Fields
The capability of fewest-switches surface hopping (FSSH) to describe non-adiabatic dynamics of small and medium sized molecules under explicit excitation with external fields is evaluated.
Chemical Physics
Machine learning enables long time scale molecular photodynamics simulations
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales.
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