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    <id>4881</id>
    <completedYear/>
    <publishedYear>2013</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>3555</pageFirst>
    <pageLast>3564</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>111</volume>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
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    <title language="eng">Linear response theory and optimal control for a molecular system under nonequilibrium conditions</title>
    <parentTitle language="eng">Molecular Physics</parentTitle>
    <identifier type="doi">10.1080/00268976.2013.844370</identifier>
    <identifier type="url">http://publications.imp.fu-berlin.de/1297/</identifier>
    <enrichment key="PreprintUrn">urn:nbn:de:0297-zib-18944</enrichment>
    <enrichment key="PeerReviewed">Yes</enrichment>
    <author>Han Wang</author>
    <submitter>Erlinda Körnig</submitter>
    <author>Carsten Hartmann</author>
    <author>Christof Schütte</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
  </doc>
  <doc>
    <id>4886</id>
    <completedYear/>
    <publishedYear>2014</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1376</pageFirst>
    <pageLast>1386</pageLast>
    <pageNumber/>
    <edition/>
    <issue>4</issue>
    <volume>10</volume>
    <type>article</type>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation</title>
    <parentTitle language="eng">Journal of Chemical Theory and Computation</parentTitle>
    <identifier type="doi">10.1186/s12859-017-1565-4</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <author>Han Wang</author>
    <submitter>Erlinda Körnig</submitter>
    <author>Christof Schütte</author>
    <author>Giovanni Ciccotti</author>
    <author>Luigi Delle Site</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
  </doc>
  <doc>
    <id>2654</id>
    <completedYear>2013</completedYear>
    <publishedYear>2013</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>011018</pageFirst>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>3</volume>
    <type>article</type>
    <publisherName/>
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    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique</title>
    <parentTitle language="eng">Phys. Rev. X</parentTitle>
    <identifier type="doi">10.1103/PhysRevX.3.011018</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <author>Han Wang</author>
    <author>Carsten Hartmann</author>
    <author>Christof Schütte</author>
    <author>Luigi Delle Site</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
  </doc>
  <doc>
    <id>2658</id>
    <completedYear>2012</completedYear>
    <publishedYear>2012</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>026704</pageFirst>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue>02</issue>
    <volume>86</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
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    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Error Estimate of Short-Range Force Calculation in the Inhomogeneous Molecular Systems</title>
    <parentTitle language="eng">Phys. Rev. E</parentTitle>
    <identifier type="url">http://publications.imp.fu-berlin.de/1125/</identifier>
    <identifier type="doi">10.1103/PhysRevE.86.026704</identifier>
    <author>Han Wang</author>
    <author>Christof Schütte</author>
    <author>P. Zhang</author>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
  </doc>
  <doc>
    <id>2660</id>
    <completedYear>2012</completedYear>
    <publishedYear>2012</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>3243</pageFirst>
    <pageLast>3256</pageLast>
    <pageNumber/>
    <edition/>
    <issue>9</issue>
    <volume>8</volume>
    <type>article</type>
    <publisherName/>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">On the Numerical Accuracy of Ewald, Smooth Particle Mesh Ewald, and Staggered Mesh Ewald Methods for Correlated Molecular Systems</title>
    <parentTitle language="eng">J. Chem. Theo. Comp.</parentTitle>
    <identifier type="url">http://publications.imp.fu-berlin.de/1181/</identifier>
    <identifier type="doi">10.1021/ct300343y</identifier>
    <author>Han Wang</author>
    <author>P. Zhang</author>
    <author>Christof Schütte</author>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
  </doc>
  <doc>
    <id>2664</id>
    <completedYear>2012</completedYear>
    <publishedYear>2012</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>2878</pageFirst>
    <pageLast>2887</pageLast>
    <pageNumber/>
    <edition/>
    <issue>8</issue>
    <volume>8</volume>
    <type>article</type>
    <publisherName/>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion.</title>
    <parentTitle language="eng">J. Chem. Theo. Comp.</parentTitle>
    <identifier type="url">http://publications.imp.fu-berlin.de/1182/</identifier>
    <identifier type="doi">10.1021/ct3003354</identifier>
    <author>Han Wang</author>
    <author>Christof Schütte</author>
    <author>Luigi Delle Site</author>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
  </doc>
  <doc>
    <id>1894</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2013-07-11</completedDate>
    <publishedDate>2013-07-11</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Linear response theory and optimal control for a molecular system under nonequilibrium conditions</title>
    <abstract language="eng">In this paper, we propose a straightforward generalization of linear&#13;
response theory to systems in nonequilibrium that are subject to&#13;
nonequilibrium driving. We briefly revisit the standard linear response&#13;
result for equilibrium systems, where we consider Langevin dynamics&#13;
as a special case, and then give an alternative derivation using a&#13;
change-of-measure argument that does not rely on any stationarity or&#13;
reversibility assumption. This procedure moreover easily enables us&#13;
to calculate the second order correction to the linear response formula&#13;
(which may or may not be useful in practice). Furthermore, we outline&#13;
how the novel nonequilibirum linear response formula can be used to&#13;
compute optimal controls of molecular systems for cases in which one&#13;
wants to steer the system to maximize a certain target expectation&#13;
value. We illustrate our approach with simple numerical examples.</abstract>
    <identifier type="urn">urn:nbn:de:0297-zib-18944</identifier>
    <enrichment key="SourceTitle">Appeared in: Molecular Physics 111 (2013) 3555-3564</enrichment>
    <author>Han Wang</author>
    <submitter>Erlinda Körnig</submitter>
    <author>Carsten Hartmann</author>
    <author>Christof Schütte</author>
    <series>
      <title>ZIB-Report</title>
      <number>13-33</number>
    </series>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>nonequilibrium molecular dynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>linear response</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Girsanov transformation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>stochastic control</value>
    </subject>
    <collection role="msc" number="65C35">Stochastic particle methods [See also 82C80]</collection>
    <collection role="msc" number="82C31">Stochastic methods (Fokker-Planck, Langevin, etc.) [See also 60H10]</collection>
    <collection role="msc" number="93E20">Optimal stochastic control</collection>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/1894/ZR-13-33.pdf</file>
  </doc>
  <doc>
    <id>5167</id>
    <completedYear/>
    <publishedYear>2014</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>A2654</pageFirst>
    <pageLast>A2672</pageLast>
    <pageNumber/>
    <edition/>
    <issue>6</issue>
    <volume>36</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Applications of the cross-entropy method to importance sampling and optimal control of diffusions</title>
    <parentTitle language="eng">Siam Journal on Scientific Computing</parentTitle>
    <identifier type="doi">10.1137/14096493X</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <enrichment key="PreprintUrn">urn:nbn:de:0297-zib-49720</enrichment>
    <author>Wei Zhang</author>
    <submitter>Erlinda Körnig</submitter>
    <author>Han Wang</author>
    <author>Carsten Hartmann</author>
    <author>Marcus Weber</author>
    <author>Christof Schütte</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="institutes" number="compmol">Computational Molecular Design</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
    <collection role="persons" number="weber">Weber, Marcus</collection>
    <collection role="projects" number="MIP_FORMATION">MIP_FORMATION</collection>
    <collection role="projects" number="NonequiMSM">NonequiMSM</collection>
    <collection role="projects" number="SFB1114-A5">SFB1114-A5</collection>
  </doc>
  <doc>
    <id>5218</id>
    <completedYear/>
    <publishedYear>2014</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1376</pageFirst>
    <pageLast>1386</pageLast>
    <pageNumber/>
    <edition/>
    <issue>4</issue>
    <volume>10</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation</title>
    <abstract language="eng">In this paper, we investigate the conformational dynamics of alanine dipeptide under an external electric field by nonequilibrium molecular dynamics simulation. We consider the case of a constant and of an oscillatory field. In this context, we propose a procedure to implement the temperature control, which removes the irrelevant thermal effects of the field. For the constant field different time-scales are identified in the conformational, dipole moment, and orientational dynamics. Moreover, we prove that the solvent structure only marginally changes when the external field is switched on. In the case of oscillatory field, the conformational changes are shown to be as strong as in the previous case, and nontrivial nonequilibrium circular paths in the conformation space are revealed by calculating the integrated net probability fluxes.</abstract>
    <parentTitle language="eng">Journal of Chemical Theory and Computation</parentTitle>
    <identifier type="doi">10.1021/ct400993e</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <author>Han Wang</author>
    <submitter>Erlinda Körnig</submitter>
    <author>Christof Schütte</author>
    <author>Giovanni Ciccotti</author>
    <author>Max von Kleist</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
  </doc>
  <doc>
    <id>5144</id>
    <completedYear/>
    <publishedYear>2014</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>034102</pageFirst>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>141</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Chemical potential of liquids and mixtures via Adaptive Resolution Simulation</title>
    <parentTitle language="eng">The Journal of Chemical Physics</parentTitle>
    <identifier type="doi">10.1063/1.4886807</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <enrichment key="PreprintUrn">urn:nbn:de:0297-zib-50972</enrichment>
    <author>Animesh Agarwal</author>
    <submitter>Erlinda Körnig</submitter>
    <author>Han Wang</author>
    <author>Christof Schütte</author>
    <author>Luigi Delle Site</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
    <collection role="projects" number="SFB-1114-B3">SFB-1114-B3</collection>
  </doc>
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