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<export-example>
  <doc>
    <id>696</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2002-07-26</completedDate>
    <publishedDate>2002-07-26</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Adaptive Integration of Multidimensional Molecular Dynamics with Quantum Initial Conditions</title>
    <abstract language="eng">The paper presents a particle method framework for resolving molecular dynamics. Error estimators for both the temporal and spatial discretization are advocated and facilitate a fully adaptive propagation. For time integration, the implicit trapezoidal rule is employed, where an explicit predictor enables large time steps. The framework is developed and exemplified in the context of the classical Liouville equation, where Gaussian phase-space packets are used as particles. Simplified variants are discussed shortly, which should prove to be easily implementable in common molecular dynamics codes. A concept is illustrated by numerical examples for one-dimensional dynamics in double well potential.</abstract>
    <identifier type="serial">02-29</identifier>
    <identifier type="opus3-id">697</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-6967</identifier>
    <enrichment key="SourceTitle">Appeared in: J. Comput. Chem. 24 (2003) 1921-1929</enrichment>
    <author>Illia Horenko</author>
    <author>Martin Weiser</author>
    <series>
      <title>ZIB-Report</title>
      <number>02-29</number>
    </series>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>particle methods</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>adaptivity</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>classical Liouville equation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>molecular dynamics</value>
    </subject>
    <collection role="ddc" number="000">Informatik, Informationswissenschaft, allgemeine Werke</collection>
    <collection role="msc" number="65J10">Equations with linear operators (do not use 65Fxx)</collection>
    <collection role="msc" number="65M99">None of the above, but in this section</collection>
    <collection role="msc" number="81S30">Phase-space methods including Wigner distributions, etc.</collection>
    <collection role="institutes" number="">ZIB Allgemein</collection>
    <collection role="persons" number="weiser">Weiser, Martin</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/696/ZR-02-29.ps</file>
    <file>https://opus4.kobv.de/opus4-zib/files/696/ZR-02-29.pdf</file>
  </doc>
</export-example>
