QUANTUM-CLASSICAL MOLECULAR DYNAMICS AS AN APPROXIMATION TO FULL QUANTUM DYNAMICS

摘要

This paper presents a mathematical derivation of a model for quantum-classical molecular dynamics (QCMD) as a partial classical limit of the full Schrodinger equation. This limit is achieved in two steps: separation of the full wave function and short wave asymptotics for its ''classical'' part. Both steps can be rigorously justified under the same smallness assumptions. This throws some light on the time-dependent self-consistent-field method and on mixed quantum-semiclassical models, which also depend on the separation step. On the other hand, the theory leads to a characterization of the critical situations in which the QCMD model is in danger of largely deviating from the solution of full Schrodinger equation. These critical situations are exemplified in an illustrative numerical simulation: the collinear collision of a classical particle with a harmonic quantum oscillator. (C) 1996 American Institute of Physics. [References: 27]