Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene

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  • Tomas Kamencek
    Institute of Solid State Physics, Graz University of Technology, NAWI Graz, Petersgasse 16, 8010 Graz, Austria
  • Sandro Wieser
    Institute of Solid State Physics, Graz University of Technology, NAWI Graz, Petersgasse 16, 8010 Graz, Austria
  • Hirotaka Kojima
    Division of Materials Science, Nara Institute of Science and Technology, 8916-5 Takayama, Ikoma, Nara 630-0192, Japan
  • Natalia Bedoya-Martínez
    Materials Center Leoben, Roseggerstraße 12, 8700 Leoben, Austria
  • Johannes P. Dürholt
    Computational Materials Chemistry Group, Faculty of Chemistry and Biochemistry, Ruhr-University Bochum, Universitätsstraße 150, 44801 Bochum, Germany
  • Rochus Schmid
    Computational Materials Chemistry Group, Faculty of Chemistry and Biochemistry, Ruhr-University Bochum, Universitätsstraße 150, 44801 Bochum, Germany
  • Egbert Zojer
    Institute of Solid State Physics, Graz University of Technology, NAWI Graz, Petersgasse 16, 8010 Graz, Austria

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