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

収録刊行物

Journal of Chemical Theory and Computation

Journal of Chemical Theory and Computation 16 (4), 2716-2735, 2020-03-10

American Chemical Society (ACS)