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Quantum-Classical Molecular Dynamics as an Approximation to Full Quantum Dynamics

Please always quote using this URN: urn:nbn:de:0297-zib-1922
  • This paper presents a mathematical derivation of a model for quantum-classical molecular dynamics (QCMD) as a {\em partial} classical limit of the full Schrödinger equation. This limit is achieved in two steps: separation of the full wavefunction and short wave asymptotics for its ``classical'' part. Both steps can be rigorously justified under certain smallness assumptions. Moreover, the results imply that neither the time-dependent self-consistent field method nor mixed quantum-semi-classical models lead to better approximations than QCMD since they depend on the separation step, too. On the other hand, the theory leads to a characterization of the critical situations in which the models are in danger of largely deviating from the solution of the full Schrödinger equation. These critical situations are exemplified in an illustrative numerical simulation: the collinear collision of an Argon atom with a harmonic quantum oscillator.

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Author:Folkmar A. Bornemann, Peter Nettesheim, Christof Schütte
Document Type:ZIB-Report
Date of first Publication:1995/12/01
Series (Serial Number):ZIB-Report (SC-95-26)
Published in:A rev. vers. appeared in: J. Chem. Phys. 105 (1996) 1074-1083
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