July 22, 2026 Dataset Open Access

Blöchl, Peter; Schade, Robert; Allen-Rump, Lukas; Rajpurohit, Sangeeta; Rathnakaran, Amrith; Tamoev, Konstantin; Lokamani, Mani; Kühne, Thomas Dae-Song

DataCite XML Export

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  <identifier identifierType="DOI">10.14278/rodare.4808</identifier>
  <creators>
    <creator>
      <creatorName>Blöchl, Peter</creatorName>
      <givenName>Peter</givenName>
      <familyName>Blöchl</familyName>
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    <creator>
      <creatorName>Schade, Robert</creatorName>
      <givenName>Robert</givenName>
      <familyName>Schade</familyName>
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      <affiliation>Paderborn Center for Parallel Computing (PC2), Paderborn University, Paderborn 33098, Germany</affiliation>
    </creator>
    <creator>
      <creatorName>Allen-Rump, Lukas</creatorName>
      <givenName>Lukas</givenName>
      <familyName>Allen-Rump</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-3163-3743</nameIdentifier>
      <affiliation>Institute for Theoretical Physics, Clausthal University of Technology, Clausthal-Zellerfeld 38678, Germany, Institute for Theoretical Physics, Georg-August University, Göttingen 37073, Germany</affiliation>
    </creator>
    <creator>
      <creatorName>Rajpurohit, Sangeeta</creatorName>
      <givenName>Sangeeta</givenName>
      <familyName>Rajpurohit</familyName>
      <affiliation>Quantum Simulations Group, Materials Science Division, Lawrence Livermore National Laboratory, Livermore, California 94550, United States</affiliation>
    </creator>
    <creator>
      <creatorName>Rathnakaran, Amrith</creatorName>
      <givenName>Amrith</givenName>
      <familyName>Rathnakaran</familyName>
    </creator>
    <creator>
      <creatorName>Tamoev, Konstantin</creatorName>
      <givenName>Konstantin</givenName>
      <familyName>Tamoev</familyName>
      <affiliation>Center for Advanced Systems Understanding (CASUS), Helmholtz Zentrum Dresden-Rossendorf, Dresden 01328, Germany</affiliation>
    </creator>
    <creator>
      <creatorName>Lokamani, Mani</creatorName>
      <givenName>Mani</givenName>
      <familyName>Lokamani</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-8679-5905</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Kühne, Thomas Dae-Song</creatorName>
      <givenName>Thomas Dae-Song</givenName>
      <familyName>Kühne</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-5471-2407</nameIdentifier>
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  <titles>
    <title>Data publication: The CP-PAW Code Package for First-Principles Calculations from a User's Perspective</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2026</publicationYear>
  <subjects>
    <subject>electronic structure</subject>
    <subject>ab initio molecular dynamics code</subject>
    <subject>all-electron projector augmented-wave (PAW) method with the Car–Parrinello (CP) approach</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2026-07-22</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
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    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsReferencedBy">10.1021/acs.jpca.6c00342</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-43683</relatedIdentifier>
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  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;All scripts needed to reproduce the results of the publication&lt;/p&gt;</description>
  </descriptions>
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