Symplectic Multiple-Time-Stepping Integrators for Quantum-Classical Molecular Dynamics
Please always quote using this URN: urn:nbn:de:0297-zib-3250
- 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.
Author: | Peter Nettesheim, Sebastian Reich |
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Document Type: | ZIB-Report |
Date of first Publication: | 1997/11/21 |
Series (Serial Number): | ZIB-Report (SC-97-56) |
ZIB-Reportnumber: | SC-97-56 |
Published in: | Appeared in: P. Deuflhard, J. Hermans et al., Computational Molecular Dynamics: Challenges, Methods, Ideas., 4, Lecture Notes in Computational Science and Engineering, Springer, 412-420 (1998) |