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MO: Fachverband Molekülphysik

MO 4: Quantum Chemistry and Molecular Dynamics I

MO 4.3: Vortrag

Montag, 18. März 2013, 14:45–15:00, F 102

Exact factorization of the time-dependent electron-nuclear wave-function: A mixed quantum-classical study — •Federica Agostini, Ali Abedi, Seung Kyu Min, and Eberhard Gross — Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120 Halle, Germany

The solution of the time-dependent Schroedinger equation for a system of interacting electrons and nuclei can be written as a single correlated product of the electronic and nuclear wave-functions. In [1], coupled evolution equations for the two components of the full wave-function have been derived and it has been proven that they are exactly equivalent to the time-dependent Schroedinger equation. Such separation of electronic and nuclear motion is the natural starting point for systematic approximations, mainly devoted to a classical (or semi-classical) treatment of nuclear degrees of freedom. The procedure for the derivation of such approximation will be described, along with the mixed quantum-classical scheme based on this exact factorization of the time-dependent molecular wave-function. The application to a model system and the comparison with exact results will also be shown.

[1] A. Abedi, N.T. Maitra, E.K.U. Gross, Phys. Rev. Lett. 105, 123002 (2010).