Overview Statistic: PDF-Downloads (blue) and Frontdoor-Views (gray)

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.

Download full text files

Export metadata

Additional Services

Share in Twitter Search Google Scholar Statistics - number of accesses to the document
Metadaten
Author:Peter Nettesheim, Sebastian Reich
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)
Accept ✔
Diese Webseite verwendet technisch erforderliche Session-Cookies. Durch die weitere Nutzung der Webseite stimmen Sie diesem zu. Unsere Datenschutzerklärung finden Sie hier.