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    <id>206</id>
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    <language>eng</language>
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    <completedDate>1995-12-10</completedDate>
    <publishedDate>1995-12-10</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">An Explicit and Symplectic Integrator for Quantum-Classical Molecular Dynamics</title>
    <abstract language="eng">This paper presents an explicit and symplectic integrator called PICKABACK 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 PICHABACK. 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 ArHCI-molecule.</abstract>
    <identifier type="serial">SC-95-40</identifier>
    <identifier type="opus3-id">206</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-2062</identifier>
    <enrichment key="SourceTitle">Appeared in: Chem. Phys. Lett. 256 (6), 1996, pp. 581-588</enrichment>
    <author>Peter Nettesheim</author>
    <series>
      <title>ZIB-Report</title>
      <number>SC-95-40</number>
    </series>
    <collection role="ddc" number="000">Informatik, Informationswissenschaft, allgemeine Werke</collection>
    <collection role="institutes" number="">ZIB Allgemein</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/206/SC-95-40.ps</file>
    <file>https://opus4.kobv.de/opus4-zib/files/206/SC-95-40.pdf</file>
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