An explicit and symplectic integrator for quantum classical molecular dynamics:
Abstract: "This paper presents an explicit and symplectic integrator called PICK-ABACK for quantum-classical molecular dynamics. This integration scheme is time reversible and unitary in the quantum part. We use the Lie formalism in order to construct a formal evolution operator which then is s...
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin-Wilmersdorf
Konrad-Zuse-Zentrum für Informationstechnik Berlin
1995
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| Schriftenreihe: | Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC
1995,40 |
| Schlagworte: | |
| Zusammenfassung: | Abstract: "This paper presents an explicit and symplectic integrator called PICK-ABACK for quantum-classical molecular dynamics. This integration scheme is time reversible and unitary in the quantum part. We use the Lie formalism in order to construct a formal evolution operator which then is split using the Strang splitting yielding the symplectic discretization PICKABACK. Finally the new method is compared with a hybrid method in application to two examples: a collinear collision with a quantum oscillator and additionally a photodissociation process of a collinear ArHCl-molecule." |
| Beschreibung: | 15 S. graph. Darst. |
Internformat
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| 100 | 1 | |a Nettesheim, Peter |d 1967- |e Verfasser |0 (DE-588)122035984 |4 aut | |
| 245 | 1 | 0 | |a An explicit and symplectic integrator for quantum classical molecular dynamics |c Peter Nettesheim |
| 264 | 1 | |a Berlin-Wilmersdorf |b Konrad-Zuse-Zentrum für Informationstechnik Berlin |c 1995 | |
| 300 | |a 15 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC |v 1995,40 | |
| 520 | 3 | |a Abstract: "This paper presents an explicit and symplectic integrator called PICK-ABACK for quantum-classical molecular dynamics. This integration scheme is time reversible and unitary in the quantum part. We use the Lie formalism in order to construct a formal evolution operator which then is split using the Strang splitting yielding the symplectic discretization PICKABACK. Finally the new method is compared with a hybrid method in application to two examples: a collinear collision with a quantum oscillator and additionally a photodissociation process of a collinear ArHCl-molecule." | |
| 650 | 4 | |a Datenverarbeitung | |
| 650 | 4 | |a Quantentheorie | |
| 650 | 4 | |a Differential equations | |
| 650 | 4 | |a Molecular dynamics |x Data processing | |
| 650 | 4 | |a Quantum theory |x Data processing | |
| 830 | 0 | |a Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC |v 1995,40 |w (DE-604)BV004801715 |9 1995,40 | |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-007168169 | ||
Datensatz im Suchindex
| _version_ | 1804125214271864832 |
|---|---|
| any_adam_object | |
| author | Nettesheim, Peter 1967- |
| author_GND | (DE-588)122035984 |
| author_facet | Nettesheim, Peter 1967- |
| author_role | aut |
| author_sort | Nettesheim, Peter 1967- |
| author_variant | p n pn |
| building | Verbundindex |
| bvnumber | BV010736144 |
| classification_rvk | SS 4777 |
| ctrlnum | (OCoLC)37274181 (DE-599)BVBBV010736144 |
| discipline | Informatik |
| format | Book |
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| id | DE-604.BV010736144 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:58:00Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-007168169 |
| oclc_num | 37274181 |
| open_access_boolean | |
| owner | DE-12 DE-703 |
| owner_facet | DE-12 DE-703 |
| physical | 15 S. graph. Darst. |
| publishDate | 1995 |
| publishDateSearch | 1995 |
| publishDateSort | 1995 |
| publisher | Konrad-Zuse-Zentrum für Informationstechnik Berlin |
| record_format | marc |
| series | Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC |
| series2 | Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC |
| spelling | Nettesheim, Peter 1967- Verfasser (DE-588)122035984 aut An explicit and symplectic integrator for quantum classical molecular dynamics Peter Nettesheim Berlin-Wilmersdorf Konrad-Zuse-Zentrum für Informationstechnik Berlin 1995 15 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC 1995,40 Abstract: "This paper presents an explicit and symplectic integrator called PICK-ABACK for quantum-classical molecular dynamics. This integration scheme is time reversible and unitary in the quantum part. We use the Lie formalism in order to construct a formal evolution operator which then is split using the Strang splitting yielding the symplectic discretization PICKABACK. Finally the new method is compared with a hybrid method in application to two examples: a collinear collision with a quantum oscillator and additionally a photodissociation process of a collinear ArHCl-molecule." Datenverarbeitung Quantentheorie Differential equations Molecular dynamics Data processing Quantum theory Data processing Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC 1995,40 (DE-604)BV004801715 1995,40 |
| spellingShingle | Nettesheim, Peter 1967- An explicit and symplectic integrator for quantum classical molecular dynamics Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC Datenverarbeitung Quantentheorie Differential equations Molecular dynamics Data processing Quantum theory Data processing |
| title | An explicit and symplectic integrator for quantum classical molecular dynamics |
| title_auth | An explicit and symplectic integrator for quantum classical molecular dynamics |
| title_exact_search | An explicit and symplectic integrator for quantum classical molecular dynamics |
| title_full | An explicit and symplectic integrator for quantum classical molecular dynamics Peter Nettesheim |
| title_fullStr | An explicit and symplectic integrator for quantum classical molecular dynamics Peter Nettesheim |
| title_full_unstemmed | An explicit and symplectic integrator for quantum classical molecular dynamics Peter Nettesheim |
| title_short | An explicit and symplectic integrator for quantum classical molecular dynamics |
| title_sort | an explicit and symplectic integrator for quantum classical molecular dynamics |
| topic | Datenverarbeitung Quantentheorie Differential equations Molecular dynamics Data processing Quantum theory Data processing |
| topic_facet | Datenverarbeitung Quantentheorie Differential equations Molecular dynamics Data processing Quantum theory Data processing |
| volume_link | (DE-604)BV004801715 |
| work_keys_str_mv | AT nettesheimpeter anexplicitandsymplecticintegratorforquantumclassicalmoleculardynamics |