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J Chem Phys. 2005 Mar 1;122(9):094103.

Dynamics of coupled Bohmian and phase-space variables: a moment approach to mixed quantum-classical dynamics.

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  • 1DĂ©partement de Chimie, Ecole Normale SupĂ©rieure, 24 rue Lhomond, F-75231 Paris cedex 05, France. irene.burghardt@ens.fr

Abstract

The theoretical framework of the mixed quantum-classical description given by Burghardt and Parlant [J. Chem. Phys. 120, 3055 (2004)] is detailed. A representation in terms of partial hydrodynamic moments is developed, the dynamics of which is determined by a hierarchy of equations derived from the quantum Liouville equation. Exact equations of motion are obtained, whose quantum-classical approximants are associated with a fluid-dynamical trajectory representation which couples classical variables to quantum hydrodynamic variables. The latter evolve under a generalized hydrodynamic force which also depends upon the classical phase-space variables. The hydrodynamic moment description is shown to be closely connected to mixed quantum-classical phase-space methods.

PMID:
15836108
[PubMed]
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