High-throughput computational framework for lattice dynamics and thermal transport including high-order anharmonicity: an application to cubic and tetragonal inorganic compounds
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The 2nd-order interatomic force constants (IFCs) under harmonic approximation (HA) and after self-consistent phonon renormalization (SCPH) corrections; The 3rd- and 4th-order IFCs; Mean absolute percentage errors (MAPE) of interatomic-force constant fitting; Phonon frequency mean absolute percentage difference (MAPD), positive percentage difference (MPD$^+$), and negative percentage difference (MPD$^-$); kL values at different levels of theory for 773 materials.
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Zenodo创建时间:
2025-10-01



