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

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  "datePublished": "2026-07-22", 
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  "identifier": "https://doi.org/10.14278/rodare.4808", 
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      "affiliation": "Paderborn Center for Parallel Computing (PC2), Paderborn University, Paderborn 33098, Germany", 
      "name": "Schade, Robert"
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      "affiliation": "Institute for Theoretical Physics, Clausthal University of Technology, Clausthal-Zellerfeld 38678, Germany, Institute for Theoretical Physics, Georg-August University, G\u00f6ttingen 37073, Germany", 
      "name": "Allen-Rump, Lukas"
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      "affiliation": "Quantum Simulations Group, Materials Science Division, Lawrence Livermore National Laboratory, Livermore, California 94550, United States", 
      "name": "Rajpurohit, Sangeeta"
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      "name": "Rathnakaran, Amrith"
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      "@type": "Person", 
      "affiliation": "Center for Advanced Systems Understanding (CASUS), Helmholtz Zentrum Dresden-Rossendorf, Dresden 01328, Germany", 
      "name": "Tamoev, Konstantin"
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  "keywords": [
    "electronic structure", 
    "ab initio molecular dynamics code", 
    "all-electron projector augmented-wave (PAW) method with the Car\u2013Parrinello (CP) approach"
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