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

Dublin Core Export

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  <dc:creator>Blöchl, Peter</dc:creator>
  <dc:creator>Schade, Robert</dc:creator>
  <dc:creator>Allen-Rump, Lukas</dc:creator>
  <dc:creator>Rajpurohit, Sangeeta</dc:creator>
  <dc:creator>Rathnakaran, Amrith</dc:creator>
  <dc:creator>Tamoev, Konstantin</dc:creator>
  <dc:creator>Lokamani, Mani</dc:creator>
  <dc:creator>Kühne, Thomas Dae-Song</dc:creator>
  <dc:date>2026-07-22</dc:date>
  <dc:description>All scripts needed to reproduce the results of the publication</dc:description>
  <dc:identifier>https://rodare.hzdr.de/record/4808</dc:identifier>
  <dc:identifier>10.14278/rodare.4808</dc:identifier>
  <dc:identifier>oai:rodare.hzdr.de:4808</dc:identifier>
  <dc:relation>doi:10.1021/acs.jpca.6c00342</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-43683</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-43679</dc:relation>
  <dc:relation>doi:10.14278/rodare.4807</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>electronic structure</dc:subject>
  <dc:subject>ab initio molecular dynamics code</dc:subject>
  <dc:subject>all-electron projector augmented-wave (PAW) method with the Car–Parrinello (CP) approach</dc:subject>
  <dc:title>Data publication: The CP-PAW Code Package for First-Principles Calculations from a User's Perspective</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
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