Conservation of the pure adiabatic state in Ehrenfest dynamics of the photoisomerization of molecules

We examined real-time-propagation time-dependent density functional theory (rtp-TDDFT) coupled with molecular dynamics (MD), which uses single-particle representation of time-evolving wavefunctions allowing exchange of orbital characteristics between occupied and empty states making the effective Ko...

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Detalles Bibliográficos
Autores principales: Miyamoto, Yoshiyuki, Tateyama, Yoshitaka, Oyama, Norihisa, Ohno, Takahisa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4676005/
https://www.ncbi.nlm.nih.gov/pubmed/26658633
http://dx.doi.org/10.1038/srep18220

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4676005/
https://www.ncbi.nlm.nih.gov/pubmed/26658633
http://dx.doi.org/10.1038/srep18220

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