1999 | OriginalPaper | Buchkapitel
Symplectic Multiple-Time-Stepping Integrators for Quantum-Classical Molecular Dynamics
verfasst von : Peter Nettesheim, Sebastian Reich
Erschienen in: Computational Molecular Dynamics: Challenges, Methods, Ideas
Verlag: Springer Berlin Heidelberg
Enthalten in: Professional Book Archive
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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 [19]. 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.