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

Overview

Journal J Chem Theory Comput

Publisher American Chemical Society

Specialties Biochemistry
Chemistry

Date 2021 Jun 17

PMID 34138553

Citations 7

Authors

Patricia Vindel-Zandbergen

Lea M Ibele

Jong-Kwon Ha

Seung Kyu Min

Basile F E Curchod

Neepa T Maitra

Affiliations

Soon will be listed here.

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 the same electronic structure method are used as a reference for three molecules: ethylene, the methaniminium cation, and fulvene, for which nonadiabatic dynamics follows a photoexcitation. 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 the results averaged over trajectories are similar for these systems.

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