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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...

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Detalles Bibliográficos
Autores principales:	Albareda, Guillermo, Lively, Kevin, Sato, Shunsuke A., Kelly, Aaron, Rubio, Angel
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
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

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