most citedReal-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods

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cond-mat.mtrl-sci2022★ 21 cited

Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods

Michael ten Brink, Stefan Gräber, Miroslav Hopjan +4

We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against exact qu…