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Quantum-classical dynamics including continuum states using Bohmian trajectories

We apply the MQCB (mixed quantum/classical mechanics based on Bohmian trajectories) [E. Gindensperger, C. Meier, and J. A. Beswick, J. Chem. Phys. 113, 9369 (2000)] to the case where the quantum degree of freedom contains both bound and continuum states. The quantum degree of freedom is treated by a wave packet that is propagated on a spatial grid with a Hamiltonian that depends parametrically on the classical degrees of freedom, while the classical degrees of freedom themselves are coupled to the wave function via quantum trajectories. The method is applied to a simple model of a light particle colliding with a heavy (classical) particle absorbed on a surface, which has been used by other authors to develop methods to combine quantum degrees of freedom including continuum states with classical mechanics. The results are compared to the Ehrenfest mean-field method as well as to full quantum results.

doi:10.1063/1.1415452

Voir en ligne : J. Chem. Phys. 116, 8-13 (2002)