Nonadiabatic Forward Flux Sampling for Excited-State Rare Events

[Image: see text] We present a rare event sampling scheme applicable to coupled electronic excited states. In particular, we extend the forward flux sampling (FFS) method for rare event sampling to a nonadiabatic version (NAFFS) that uses the trajectory surface hopping (TSH) method for nonadiabatic...

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Detalles Bibliográficos
Autores principales: Reiner, Madlen Maria, Bachmair, Brigitta, Tiefenbacher, Maximilian Xaver, Mai, Sebastian, González, Leticia, Marquetand, Philipp, Dellago, Christoph
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10061683/
https://www.ncbi.nlm.nih.gov/pubmed/36856706
http://dx.doi.org/10.1021/acs.jctc.2c01088

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10061683/
https://www.ncbi.nlm.nih.gov/pubmed/36856706
http://dx.doi.org/10.1021/acs.jctc.2c01088

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