Berlin 2008 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 33: Molecular Structure
CPP 33.6: Vortrag
Donnerstag, 28. Februar 2008, 16:15–16:30, C 230
Exact Born-Oppenheimer decomposition of the many-body wavefunction for the complete system of electrons and nuclei — •ali abedi1, neepa t.maitra2, and e.k.u gross1 — 1Institut fuer Theoretische Physik, Freie Universitaet Berlin, Arnimallee 14, D-14195 Berlin, Germany — 2Department of Physics and Astronomy, Hunter College of the City University of New York, USA.
We propose a new set of equations to treat non-adiabatic couplings between electrons and nuclei. The key idea behind the equations is to rewrite the many-body wave-function as a Born-Oppenheimer-type product of the nuclear and electronic wave-function. From the variational principle, we deduce formally exact equations for them. The electronic back-reaction term in the nuclear equation is rigorously contained in a time-dependent vector potential. We illustrate the formalism by performing calculations on one-dimensional diatomic molecule for which the many-body Schr\"odinger equation can be solved numerically.