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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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| Main Authors: | , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
Nature Pub. Group
2013
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3759042/ https://ncbi.nlm.nih.gov/pubmed/23864100 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/ncomms3144 |
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