A study of the decoherence correction derived from the exact factorization approach for non-adiabatic dynamics
Chemical Physics
2021-04-12 v1
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.
Cite
@article{arxiv.2104.04025,
title = {A study of the decoherence correction derived from the exact factorization approach for non-adiabatic dynamics},
author = {Patricia Vindel-Zandbergen and Lea M. Ibele and Jong-Kwon Ha and Seung Kyu Min and Basile F. E. Curchod and Neepa T. Maitra},
journal= {arXiv preprint arXiv:2104.04025},
year = {2021}
}