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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
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| 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 |