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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Pub. Group
2013
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| Materias: | |
| 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 |