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MO: Fachverband Molekülphysik
MO 4: Quantum Chemistry and Molecular Dynamics I
MO 4.2: Talk
Monday, March 18, 2013, 14:30–14:45, F 102
Exact factorization of the time-dependent electron-nuclear wavefunction — •Ali Abedi1,2, Federica Agostini1,2, Yasumitsu Suzuki1,2, and E. K. U. Gross1,2 — 1Max-Planck Institut fuer Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany — 2European Theoretical Spectroscopy Facility (ETSF)
Non-adiabatic couplings between electronic and nuclear motion play a prominent role in many photo-induced processes. As a first step towards a full ab-initio treatment of the coupled electron-nuclear dynamics, we deduce an exact decomposition of the electronic and nuclear degrees of freedom and derive a set of coupled equations of motion for the electrons and nuclei that describe the evolution of the complete electron-nuclear system. These exact equations lead to a rigorous definition of time-dependent potential energy surfaces as well as time-dependent vector potentials. Employing a 1D model-system, we show that the TDPES exhibits a dynamical step that bridges between piecewise adiabatic shapes. We analytically investigate the position of steps and the nature of the switching between the adiabatic pieces of the TDPES.