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Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics
By utilizing the time-independent semiclassical phase integral, we obtained modified coupled time-dependent Schrödinger equations that restore coherences and induce decoherences within original simple trajectory-based nonadiabatic molecular dynamic algorithms. Nonadiabatic transition probabilities s...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4827081/ https://www.ncbi.nlm.nih.gov/pubmed/27063337 http://dx.doi.org/10.1038/srep24198 |