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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society
2022
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| Materias: | |
| 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 |