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

Vindel-Zandbergen, Patricia; Ibele, Lea; Ha, Jong-Kwon; Min, Seung Kyu; Curchod, Basile F.E.; Maitra, Neepa

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.

Citation

Vindel-Zandbergen, P., Ibele, L., Ha, J.-K., Min, S. K., Curchod, B. F., & Maitra, N. (2021). Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics. Journal of Chemical Theory and Computation, 17(7), 3852-3862. https://doi.org/10.1021/acs.jctc.1c00346

• Journal Article Type: Article
• Acceptance Date: Jun 7, 2021
• Online Publication Date: Jun 17, 2021
• Publication Date: Jul 13, 2021
• Deposit Date: Jun 7, 2021
• Publicly Available Date: Jun 24, 2021
• Journal: Journal of Chemical Theory and Computation
• Print ISSN: 1549-9618
• Electronic ISSN: 1549-9626
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 17
• Issue: 7
• Pages: 3852-3862
• DOI: https://doi.org/10.1021/acs.jctc.1c00346
• Public URL: https://durham-repository.worktribe.com/output/1247241