Theory Department
Max Planck Institute of Microstructure Physics
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Abedi, A., Maitra, N. T., Gross, E. K. U.

Exact factorization of the time-dependent electron-nuclear wave function
Physical Review Letters 105, (12),pp 123002/1-4 (2010)
We present an exact decomposition of the complete wave function for a system of nuclei and electrons evolving in a time-dependent external potential. We derive formally exact equations of the nuclear and electronic wave functions that lead to rigorous definitions of a time-dependent potential energy surface (TDPES) and a time-dependent geometric phase. For the H2+ molecular ion exposed to a laser field, the TDPES proves to be a useful interpretive tool to identify different mechanisms of dissociation.

TH-2010-31