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  <doc>
    <id>960</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2007-07-23</completedDate>
    <publishedDate>2007-07-23</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics</title>
    <abstract language="eng">Wigner transformation provides a one-to-one correspondence between functions on position space (wave functions) and functions on phase space (Wigner functions). Weighted integrals of Wigner functions yield quadratic quantities of wave functions like position and momentum densities or expectation values. For molecular quantum systems, suitably modified classical transport of Wigner functions provides an asymptotic approximation of the dynamics in the high energy regime. The article addresses the computation of Wigner functions by Monte Carlo quadrature. An ad aption of the Metropolis algorithm for the approximation of signed measures with disconnected support is systematically tested in combination with a surface hopping algorithm for non-adiabatic quantum dynamics. The numerical experiments give expectation values and level populations with an error of two to three percent, which agrees with the theoretically expected accuracy.</abstract>
    <identifier type="serial">07-17</identifier>
    <identifier type="opus3-id">960</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-9604</identifier>
    <enrichment key="SourceTitle">A rev. vers. appeared in: Journal of Computational Physics 228 (2009) pp. 1947-1962. doi:10.1016/j.jcp.2008.11.016</enrichment>
    <author>Susanna Kube</author>
    <author>Caroline Lasser</author>
    <author>Marcus Weber</author>
    <series>
      <title>ZIB-Report</title>
      <number>07-17</number>
    </series>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Metropolis Monte Carlo</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>approximation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>quadrature</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>oscillating functions</value>
    </subject>
    <collection role="ddc" number="000">Informatik, Informationswissenschaft, allgemeine Werke</collection>
    <collection role="msc" number="62D05">Sampling theory, sample surveys</collection>
    <collection role="msc" number="65D30">Numerical integration</collection>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="">ZIB Allgemein</collection>
    <collection role="institutes" number="compmol">Computational Molecular Design</collection>
    <collection role="institutes" number="compsys">Computational Systems Biology</collection>
    <collection role="persons" number="susanna.roeblitz">Röblitz, Susanna</collection>
    <collection role="persons" number="weber">Weber, Marcus</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/960/ZR_07_17.pdf</file>
  </doc>
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