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

[Image: see text] 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 referen...

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Detalles Bibliográficos
Autores principales: Vindel-Zandbergen, Patricia, Ibele, Lea M., Ha, Jong-Kwon, Min, Seung Kyu, Curchod, Basile F. E., Maitra, Neepa T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8280698/
https://www.ncbi.nlm.nih.gov/pubmed/34138553
http://dx.doi.org/10.1021/acs.jctc.1c00346

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8280698/
https://www.ncbi.nlm.nih.gov/pubmed/34138553
http://dx.doi.org/10.1021/acs.jctc.1c00346

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