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Symplectic Multiple-Time-Stepping Integrators for Quantum-Classical Molecular Dynamics

  • Peter Nettesheim
  • Sebastian Reich
Conference paper
Part of the Lecture Notes in Computational Science and Engineering book series (LNCSE, volume 4)

Abstract

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.

Keywords

Classical Particle Classical Molecular Dynamic Symplectic Integrator Adiabatic Invariant Symplectic Method 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1999

Authors and Affiliations

  • Peter Nettesheim
    • 1
  • Sebastian Reich
    • 1
  1. 1.Konrad-Zuse-ZentrumBerlinGermany

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