Numerical integrators for quantum classical molecular dynamics:
Abstract: "It was revealed that the QCMD model is of canonical Hamiltonian form with symplectic structure, which implies the conservation of energy. An efficient and reliable integrator for transfering these properties to the discrete solution is the symplectic and explicit PICKABACK algorithm....
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin
Konrad-Zuse-Zentrum für Informationstechnik
1997
|
| Schriftenreihe: | Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin
1997,42 |
| Schlagworte: | |
| Zusammenfassung: | Abstract: "It was revealed that the QCMD model is of canonical Hamiltonian form with symplectic structure, which implies the conservation of energy. An efficient and reliable integrator for transfering these properties to the discrete solution is the symplectic and explicit PICKABACK algorithm. The only drawback of this kind of integrator is the small stepsize in time induced by the splitting techniques used to discretize the quantum evolution operator. Recent investigations concerning Krylov iteration techniques result in alternative approaches which overcome this difficulty for a wide range of problems. By using iterative methods in the evaluation of the quantum time propagator, these techniques allow for the stepsize to adapt to the classical motion and the coupling between the classical and the quantum mechanical subsystem. This yields a drastic reduction of the numerical effort. The pros and cons of both approaches as well as the suitable applications are discussed in the last part." |
| Beschreibung: | 15 S. graph. Darst. |
Internformat
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| 245 | 1 | 0 | |a Numerical integrators for quantum classical molecular dynamics |c Peter Nettesheim and Christof Schütte |
| 264 | 1 | |a Berlin |b Konrad-Zuse-Zentrum für Informationstechnik |c 1997 | |
| 300 | |a 15 S. |b graph. Darst. | ||
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| 490 | 1 | |a Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin |v 1997,42 | |
| 520 | 3 | |a Abstract: "It was revealed that the QCMD model is of canonical Hamiltonian form with symplectic structure, which implies the conservation of energy. An efficient and reliable integrator for transfering these properties to the discrete solution is the symplectic and explicit PICKABACK algorithm. The only drawback of this kind of integrator is the small stepsize in time induced by the splitting techniques used to discretize the quantum evolution operator. Recent investigations concerning Krylov iteration techniques result in alternative approaches which overcome this difficulty for a wide range of problems. By using iterative methods in the evaluation of the quantum time propagator, these techniques allow for the stepsize to adapt to the classical motion and the coupling between the classical and the quantum mechanical subsystem. This yields a drastic reduction of the numerical effort. The pros and cons of both approaches as well as the suitable applications are discussed in the last part." | |
| 650 | 4 | |a Quantentheorie | |
| 650 | 4 | |a Iterative methods (Mathematics) | |
| 650 | 4 | |a Molecular dynamics | |
| 650 | 4 | |a Quantum theory | |
| 700 | 1 | |a Schütte, Christof |d 1966- |e Verfasser |0 (DE-588)1049564030 |4 aut | |
| 810 | 2 | |a Konrad-Zuse-Zentrum für Informationstechnik Berlin |t Preprint SC |v 1997,42 |w (DE-604)BV004801715 |9 1997,42 | |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-010360310 | ||
Datensatz im Suchindex
| _version_ | 1804130045694836736 |
|---|---|
| any_adam_object | |
| author | Nettesheim, Peter 1967- Schütte, Christof 1966- |
| author_GND | (DE-588)122035984 (DE-588)1049564030 |
| author_facet | Nettesheim, Peter 1967- Schütte, Christof 1966- |
| author_role | aut aut |
| author_sort | Nettesheim, Peter 1967- |
| author_variant | p n pn c s cs |
| building | Verbundindex |
| bvnumber | BV017189347 |
| classification_rvk | SS 4777 |
| ctrlnum | (OCoLC)39184676 (DE-599)BVBBV017189347 |
| discipline | Informatik |
| format | Book |
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| id | DE-604.BV017189347 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T19:14:47Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-010360310 |
| oclc_num | 39184676 |
| open_access_boolean | |
| owner | DE-703 |
| owner_facet | DE-703 |
| physical | 15 S. graph. Darst. |
| 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 Numerical integrators for quantum classical molecular dynamics Peter Nettesheim and Christof Schütte Berlin Konrad-Zuse-Zentrum für Informationstechnik 1997 15 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin 1997,42 Abstract: "It was revealed that the QCMD model is of canonical Hamiltonian form with symplectic structure, which implies the conservation of energy. An efficient and reliable integrator for transfering these properties to the discrete solution is the symplectic and explicit PICKABACK algorithm. The only drawback of this kind of integrator is the small stepsize in time induced by the splitting techniques used to discretize the quantum evolution operator. Recent investigations concerning Krylov iteration techniques result in alternative approaches which overcome this difficulty for a wide range of problems. By using iterative methods in the evaluation of the quantum time propagator, these techniques allow for the stepsize to adapt to the classical motion and the coupling between the classical and the quantum mechanical subsystem. This yields a drastic reduction of the numerical effort. The pros and cons of both approaches as well as the suitable applications are discussed in the last part." Quantentheorie Iterative methods (Mathematics) Molecular dynamics Quantum theory Schütte, Christof 1966- Verfasser (DE-588)1049564030 aut Konrad-Zuse-Zentrum für Informationstechnik Berlin Preprint SC 1997,42 (DE-604)BV004801715 1997,42 |
| spellingShingle | Nettesheim, Peter 1967- Schütte, Christof 1966- Numerical integrators for quantum classical molecular dynamics Quantentheorie Iterative methods (Mathematics) Molecular dynamics Quantum theory |
| title | Numerical integrators for quantum classical molecular dynamics |
| title_auth | Numerical integrators for quantum classical molecular dynamics |
| title_exact_search | Numerical integrators for quantum classical molecular dynamics |
| title_full | Numerical integrators for quantum classical molecular dynamics Peter Nettesheim and Christof Schütte |
| title_fullStr | Numerical integrators for quantum classical molecular dynamics Peter Nettesheim and Christof Schütte |
| title_full_unstemmed | Numerical integrators for quantum classical molecular dynamics Peter Nettesheim and Christof Schütte |
| title_short | Numerical integrators for quantum classical molecular dynamics |
| title_sort | numerical integrators for quantum classical molecular dynamics |
| topic | Quantentheorie Iterative methods (Mathematics) Molecular dynamics Quantum theory |
| topic_facet | Quantentheorie Iterative methods (Mathematics) Molecular dynamics Quantum theory |
| volume_link | (DE-604)BV004801715 |
| work_keys_str_mv | AT nettesheimpeter numericalintegratorsforquantumclassicalmoleculardynamics AT schuttechristof numericalintegratorsforquantumclassicalmoleculardynamics |