Approximation Properties and Limits of the Quantum Classical Molecular Dynamics Model
Author | : Christof Schütte |
Publisher | : |
Total Pages | : 15 |
Release | : 1997 |
ISBN-10 | : OCLC:38761533 |
ISBN-13 | : |
Rating | : 4/5 (33 Downloads) |
Book excerpt: 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 non- adiabatic excitation at certain energy level crossings, can promisingly be dealt with by a modification of the QCMD model that we suggest."