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- W2279853826 abstract "In this Chapter we review the exact factorization of the electron-nuclear wave function. The molecular wave function, solution of a time-dependent Schröodinger equation, is factored into a nuclear wave function and an electronic wave function with parametric dependence on nuclear configuration. This factorization resembles the (approximate) adiabatic product of a single Born-Oppenheimer state and a time-dependent nuclear wave packet, but it introduces a fundamental difference: both terms of the product are explicitly time-dependent. Such feature introduces new concepts of time-dependent vector potential and time-dependent potential energy surface that allow for the treatment of nonadiabatic dynamics, thus of dynamics beyond the Born-Oppenheimer approximation. The theoretical framework of the exact factorization is presented, also in connection to the more standard Born-Huang (still exact) representation of the molecular wave function. A trajectory-based approach to nonadiabatic dynamics is derived from the exact factorization. A discussion on the connection between the molecular Berry phase and the corresponding quantity arising from the exact factorization is briefly discussed." @default.
- W2279853826 created "2016-06-24" @default.
- W2279853826 creator A5023077659 @default.
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- W2279853826 creator A5053821404 @default.
- W2279853826 creator A5053826735 @default.
- W2279853826 creator A5054153276 @default.
- W2279853826 date "2020-11-23" @default.
- W2279853826 modified "2023-10-16" @default.
- W2279853826 title "Exact Factorization of the Electron–Nuclear Wave Function: Theory and Applications" @default.
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