Exact factorization of the time-dependent electron-nuclear wavefunction

Details Exact factorization of the time-dependent electron-nuclear wavefunction Exact factorization of the time-dependent electron-nuclear wavefunction

2010-06-14

arxiv.org/abs/1006.2638v2

Phys. Rev. Lett. 105, 123002 (2010)

Physics

Condensed Matter

Other Condensed Matter

4 pages, 2 figures

Scientific paper

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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