Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics

• DOI: 10.1021/acs.jctc.1c00346
• Publication Date: 2021-06-17T19:23:31Z
• Authors: Patricia Vindel-Z...; Lea M. Ibele; Jong-Kwon Ha; Seung Kyu Min; Basile F. E. Curchod; Neepa T. Maitra
• Keywords: Surface hopping; Diabatic; Photoexcitation; Conical intersection

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