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PyUNIxMD: A Python‐based excited state molecular dynamics package

Theoretical/computational description of excited state molecular dynamics is nowadays a crucial tool for understanding light‐matter interactions in many materials. Here we present an open‐source Python‐based nonadiabatic molecular dynamics program package, namely PyUNIxMD, to deal with mixed quantum...

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Detalles Bibliográficos
Autores principales: Lee, In Seong, Ha, Jong‐Kwon, Han, Daeho, Kim, Tae In, Moon, Sung Wook, Min, Seung Kyu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8362049/
https://www.ncbi.nlm.nih.gov/pubmed/34197646
http://dx.doi.org/10.1002/jcc.26711