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  <doc>
    <id>6503</id>
    <completedYear/>
    <publishedYear>2014</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>309</pageFirst>
    <pageLast>313</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>19</volume>
    <type>conferenceobject</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Local Quantum-Like Updates in Classical Molecular Simulation Realized Within an Uncoupling-Coupling Approach</title>
    <abstract language="eng">In this article a method to improve the precision of the classical molecular dynamics force field by solving an approximation problem with scattered quantum mechanical data is presented. This novel technique is based on two steps. In the first step a partition of unity scheme is used for partitioning the state space by meshfree basis functions. As a consequence the potential can be localized for each basis function. In a second step, for one state in each meshfree basis function, the precise QM-based charges are computed. These local QM-based charges are then used, to optimize the local potential function. The performance of this method is shown for the alanine tripeptide.</abstract>
    <parentTitle language="eng">Progress in Industrial Mathematics at ECMI 2012</parentTitle>
    <identifier type="doi">10.1007/978-3-319-05365-3_42</identifier>
    <enrichment key="Series">Mathematics in Industry</enrichment>
    <submitter>Konstantin Fackeldey</submitter>
    <author>Konstantin Fackeldey</author>
    <author>Alexander Bujotzek</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="compmol">Computational Molecular Design</collection>
    <collection role="persons" number="fackeldey">Fackeldey, Konstantin</collection>
    <collection role="projects" number="SFB765-C2">SFB765-C2</collection>
  </doc>
  <doc>
    <id>4658</id>
    <completedYear/>
    <publishedYear>2014</publishedYear>
    <thesisYearAccepted/>
    <language>deu</language>
    <pageFirst>781</pageFirst>
    <pageLast>804</pageLast>
    <pageNumber/>
    <edition/>
    <issue>3</issue>
    <volume>52</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="deu">ZIBgridfree: Efficient Conformational Analysis by Partition-of-Unity Coupling</title>
    <parentTitle language="eng">Journal of Mathematical Chemistry</parentTitle>
    <identifier type="doi">10.1007/s10910-013-0265-1</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <enrichment key="PreprintUrn">urn:nbn:de:0297-zib-42570</enrichment>
    <author>Alexander Bujotzek</author>
    <submitter>Adam Nielsen</submitter>
    <author>Ole Schütt</author>
    <author>Adam Nielsen</author>
    <author>Konstantin Fackeldey</author>
    <author>Marcus Weber</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="compmol">Computational Molecular Design</collection>
    <collection role="persons" number="fackeldey">Fackeldey, Konstantin</collection>
    <collection role="persons" number="weber">Weber, Marcus</collection>
    <collection role="projects" number="BMS-Nielsen">BMS-Nielsen</collection>
    <collection role="projects" number="Matheon-A19">Matheon-A19</collection>
    <collection role="projects" number="MIP_FORMATION">MIP_FORMATION</collection>
    <collection role="projects" number="NAMPAR">NAMPAR</collection>
    <collection role="projects" number="Salsa-Klimm">Salsa-Klimm</collection>
    <collection role="projects" number="SFB1114-A5">SFB1114-A5</collection>
    <collection role="projects" number="SFB765-C2">SFB765-C2</collection>
  </doc>
</export-example>
