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Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics
[Image: see text] Ab initio multiple-spawning (AIMS) describes the nonadiabatic dynamics of molecules by expanding nuclear wave functions in a basis of traveling multidimensional Gaussians called trajectory basis functions (TBFs). New TBFs can be spawned whenever nuclear amplitude is transferred bet...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9806853/ https://www.ncbi.nlm.nih.gov/pubmed/36541684 http://dx.doi.org/10.1021/acs.jpclett.2c03295 |