Dataset Open Access

Data publication: The CP-PAW Code Package for First-Principles Calculations from a User's Perspective

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

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{
  "id": "4808", 
  "author": [
    {
      "family": "Bl\u00f6chl, Peter"
    }, 
    {
      "family": "Schade, Robert"
    }, 
    {
      "family": "Allen-Rump, Lukas"
    }, 
    {
      "family": "Rajpurohit, Sangeeta"
    }, 
    {
      "family": "Rathnakaran, Amrith"
    }, 
    {
      "family": "Tamoev, Konstantin"
    }, 
    {
      "family": "Lokamani, Mani"
    }, 
    {
      "family": "K\u00fchne, Thomas Dae-Song"
    }
  ], 
  "publisher": "Rodare", 
  "DOI": "10.14278/rodare.4808", 
  "type": "dataset", 
  "issued": {
    "date-parts": [
      [
        2026, 
        7, 
        22
      ]
    ]
  }, 
  "abstract": "<p>All scripts needed to reproduce the results of the publication</p>", 
  "title": "Data publication: The CP-PAW Code Package for First-Principles Calculations from a User's Perspective"
}
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Publication date:
July 22, 2026
DOI:
10.14278/rodare.4808

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10.14278/rodare.4808

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Keyword(s):
electronic structure ab initio molecular dynamics code all-electron projector augmented-wave (PAW) method with the Car–Parrinello (CP) approach
Related identifiers:
Identical to:
https://www.hzdr.de/publications/Publ-43683
Referenced by:
10.1021/acs.jpca.6c00342, https://www.hzdr.de/publications/Publ-43679
Communities:
License (for files):
Creative Commons Attribution 4.0 International

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Version 1 10.14278/rodare.4808 Jul 22, 2026
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