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

2021/04/08 by Patricia Vindel-Zandbergen, Vindel-Zandbergen, Patricia, Lea M. Ibele +9
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular Junctions and Nanostructures #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.48550/arxiv.2104.04025

openalex publication_date 2021/04/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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

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