Symplectic multiple time stepping integrators for quantum classical molecular dynamics:
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 m...
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| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Berlin
Konrad-Zuse-Zentrum für Informationstechnik
1997
|
| Series: | Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin
1997,56 |
| Subjects: | |
| Summary: | 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 [12]. 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." |
| Physical Description: | 7 S. |
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| 520 | 3 | |a 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 [12]. 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." | |
| 650 | 4 | |a Quantentheorie | |
| 650 | 4 | |a Molecular dynamics | |
| 650 | 4 | |a Numerical integration | |
| 650 | 4 | |a Quantum theory | |
| 650 | 4 | |a Symplectic manifolds | |
| 700 | 1 | |a Reich, Sebastian |e Verfasser |4 aut | |
| 810 | 2 | |a Konrad-Zuse-Zentrum für Informationstechnik Berlin |t Preprint SC |v 1997,56 |w (DE-604)BV004801715 |9 1997,56 | |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-010360763 | |
Record in the Search Index
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| id | DE-604.BV017189832 |
| illustrated | Not Illustrated |
| indexdate | 2025-01-10T17:08:10Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-010360763 |
| oclc_num | 39980963 |
| open_access_boolean | |
| owner | DE-703 |
| owner_facet | DE-703 |
| physical | 7 S. |
| publishDate | 1997 |
| publishDateSearch | 1997 |
| publishDateSort | 1997 |
| publisher | Konrad-Zuse-Zentrum für Informationstechnik |
| record_format | marc |
| series2 | Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin |
| spelling | Nettesheim, Peter 1967- Verfasser (DE-588)122035984 aut Symplectic multiple time stepping integrators for quantum classical molecular dynamics Peter Nettesheim and Sebastian Reich Berlin Konrad-Zuse-Zentrum für Informationstechnik 1997 7 S. txt rdacontent n rdamedia nc rdacarrier Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin 1997,56 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 [12]. 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." Quantentheorie Molecular dynamics Numerical integration Quantum theory Symplectic manifolds Reich, Sebastian Verfasser aut Konrad-Zuse-Zentrum für Informationstechnik Berlin Preprint SC 1997,56 (DE-604)BV004801715 1997,56 |
| spellingShingle | Nettesheim, Peter 1967- Reich, Sebastian Symplectic multiple time stepping integrators for quantum classical molecular dynamics Quantentheorie Molecular dynamics Numerical integration Quantum theory Symplectic manifolds |
| title | Symplectic multiple time stepping integrators for quantum classical molecular dynamics |
| title_auth | Symplectic multiple time stepping integrators for quantum classical molecular dynamics |
| title_exact_search | Symplectic multiple time stepping integrators for quantum classical molecular dynamics |
| title_full | Symplectic multiple time stepping integrators for quantum classical molecular dynamics Peter Nettesheim and Sebastian Reich |
| title_fullStr | Symplectic multiple time stepping integrators for quantum classical molecular dynamics Peter Nettesheim and Sebastian Reich |
| title_full_unstemmed | Symplectic multiple time stepping integrators for quantum classical molecular dynamics Peter Nettesheim and Sebastian Reich |
| title_short | Symplectic multiple time stepping integrators for quantum classical molecular dynamics |
| title_sort | symplectic multiple time stepping integrators for quantum classical molecular dynamics |
| topic | Quantentheorie Molecular dynamics Numerical integration Quantum theory Symplectic manifolds |
| topic_facet | Quantentheorie Molecular dynamics Numerical integration Quantum theory Symplectic manifolds |
| volume_link | (DE-604)BV004801715 |
| work_keys_str_mv | AT nettesheimpeter symplecticmultipletimesteppingintegratorsforquantumclassicalmoleculardynamics AT reichsebastian symplecticmultipletimesteppingintegratorsforquantumclassicalmoleculardynamics |