Scalable construction of force-constant basis sets for large-scale anharmonic lattice-dynamical calculations
Abstract
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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BibTeX
@misc{seko2026scalable,
title = {{Scalable construction of force-constant basis sets for large-scale anharmonic lattice-dynamical calculations}},
author = {Atsuto Seko and Atsushi Togo},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.15050},
eprint = {2609.15050},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.15050},
}
RIS
TY - UNPB
TI - Scalable construction of force-constant basis sets for large-scale anharmonic lattice-dynamical calculations
AU - Atsuto Seko
AU - Atsushi Togo
PY - 2026
DA - 2026/09/14
PB - arXiv
DO - 10.48550/arxiv.2609.15050
UR - https://arxiv.org/abs/2609.15050
AB - 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.
ER -