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arXiv · 1006.2638

Exact factorization of the time-dependent electron-nuclear wavefunction

Ali Abedi·Neepa T. Maitra·E. K. U. Gross
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Abstract

We present an exact decomposition of the complete wavefunction for a system of nuclei and electrons evolving in a time-dependent external potential. We derive formally exact equations for the nuclear and electronic wavefunctions that lead to rigorous definitions of a time-dependent potential energy surface (TDPES) and a time-dependent geometric phase. For the $H_2^+$ molecular ion exposed to a laser field, the TDPES proves to be a useful interpretive tool to identify different mechanisms of dissociation.

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Ali Abedi, Neepa T. Maitra, E. K. U. Gross. 2010-09-23. Exact factorization of the time-dependent electron-nuclear wavefunction. https://doi.org/10.1103/physrevlett.105.123002

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