ArXiv · 2026
A projector-based formulation of force constants in crystalline materials provides a systematic framework for constructing force-constant bases and determining force constants from force–displacement datasets while rigorously satisfying crystal symmetry, permutation symmetry, and translational invariance. In this work, we develop an efficient eigenvalue solver for projection matrices and integrate it into the projector-based framework. The proposed method substantially reduces the computational cost and enables practical calculations for large-scale systems, low-symmetry crystals, and higher-order force constants that are difficult to treat using conventional approaches. Applications to self-consistent phonon calculations for assessing the grain-boundary excess free energy, lattice thermal conductivity calculations in complex compounds, and fourth-order force-constant estimations demonstrate the efficiency and robustness of the proposed framework for large and complex materials systems.
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