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arXiv · 2104.04025

A study of the decoherence correction derived from the exact factorization approach for non-adiabatic dynamics

Patricia Vindel-Zandbergen·Lea M. Ibele·Jong-Kwon Ha·Seung Kyu Min·Basile F. E. Curchod·Neepa T. Maitra
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Abstract

We present a detailed study of the decoherence correction to surface-hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculations that use the same initial conditions and same electronic structure method are used as a reference for three molecules: ethylene, methaniminium cation, and fulvene, for which non-adiabatic dynamics follows a photo-excitation. A comparison with the Granucci-Persico energy-based decoherence correction, and the augmented fewest-switches surface-hopping scheme shows that the three decoherence-corrected methods operate on individual trajectories in a qualitatively different way, but results averaged over trajectories are similar for these systems.

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Patricia Vindel-Zandbergen, Lea M. Ibele, Jong-Kwon Ha, Seung Kyu Min, Basile F. E. Curchod, Neepa T. Maitra. 2021-04-08. A study of the decoherence correction derived from the exact factorization approach for non-adiabatic dynamics. https://arxiv.org/abs/2104.04025

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