TY - GEN A1 - Nettesheim, Peter A1 - Reich, Sebastian T1 - Symplectic Multiple-Time-Stepping Integrators for Quantum-Classical Molecular Dynamics N2 - The overall Hamiltonian structure of the Quantum-Classical Molecular Dynamics model makes - analogously to classical molecular dynamics - symplectic integration schemes the methods of choice for long-term simulations. This has already been demonstrated by the symplectic PICKABACK method. However, this method requires a relatively small step-size due to the high-frequency quantum modes. Therefore, following related ideas from classical molecular dynamics, we investigate symplectic multiple-time-stepping methods and indicate various possibilities to overcome the step-size limitation of PICKABACK. T3 - ZIB-Report - SC-97-56 Y1 - 1997 UR - https://opus4.kobv.de/opus4-zib/frontdoor/index/index/docId/325 UR - https://nbn-resolving.org/urn:nbn:de:0297-zib-3250 ER -