Abstract
In molecular dynamics applications there is a growing interest in including quantum effects for simulations of larger molecules. This paper is concerned with mixed quantum-classical models which are currently discussed: the so-called QCMD model with variants and the time-dependent Born-Oppenheimer approximation. All these models are known to approximate the full quantum dynamical evolution—under different assumptions, however. We review the meaning of these assumptions and the scope of the approximation. In particular, we characterize those typical problematic situations where a mixed model might largely deviate from the full quantum evolution. One such situation of specific interest, a nonadiabatic excitation at certain energy level crossings, can promisingly be dealt with by a modification of the QCMD model that we suggest.
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Schütte, C., Bornemann, F.A. (1999). Approximation Properties and Limits of the Quantum-Classical Molecular Dynamics Model. In: Deuflhard, P., Hermans, J., Leimkuhler, B., Mark, A.E., Reich, S., Skeel, R.D. (eds) Computational Molecular Dynamics: Challenges, Methods, Ideas. Lecture Notes in Computational Science and Engineering, vol 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-58360-5_21
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DOI: https://doi.org/10.1007/978-3-642-58360-5_21
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