Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics

The impact of different initial conditions in non-adiabatic trajectory surface hopping dynamics within a hybrid quantum mechanical/molecular mechanics scheme is investigated. The influence of a quantum sampling, based on a Wigner distribution, a fully thermal sampling, based on classical molecular d...

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Detalles Bibliográficos
Autores principales: Avagliano, Davide, Lorini, Emilio, González, Leticia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society 2022
Materias:
Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8958275/
https://www.ncbi.nlm.nih.gov/pubmed/35341304
http://dx.doi.org/10.1098/rsta.2020.0381

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8958275/
https://www.ncbi.nlm.nih.gov/pubmed/35341304
http://dx.doi.org/10.1098/rsta.2020.0381

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