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Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics
[Image: see text] We demonstrate that a conditional wave function theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron–ion systems. The conditional decomposition of the many-body wave function formally recasts the full interac...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8675140/ https://www.ncbi.nlm.nih.gov/pubmed/34752108 http://dx.doi.org/10.1021/acs.jctc.1c00772 |