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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group
2015
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| Materias: | |
| 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 |