Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules

Modelling of non-adiabatic dynamics in extended molecular systems and solids is a next frontier of atomistic electronic structure theory. The underlying numerical algorithms should operate only with a few quantities (that can be efficiently obtained from quantum chemistry), provide a controlled appr...

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Detalles Bibliográficos
Autores principales: Gorshkov, Vyacheslav N., Tretiak, Sergei, Mozyrsky, Dmitry
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Pub. Group 2013
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3759042/
https://www.ncbi.nlm.nih.gov/pubmed/23864100
http://dx.doi.org/10.1038/ncomms3144

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3759042/
https://www.ncbi.nlm.nih.gov/pubmed/23864100
http://dx.doi.org/10.1038/ncomms3144

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