Partitioning interatomic force constants for first-principles phonon calculations: Applications to NaCl, PbTiO${}_3$, monolayer CrI${}_3$, and twisted bilayer graphene

Chi-Cheng Lee, Chin-En Hsu, Hung-Chung Hsueh

First-principles phonon calculations have been widely performed for studying vibrational properties of condensed matter, where the dynamical matrix is commonly constructed via supe…