发表机构
Kyoto University; National Institute for Materials Science（京都大学; 国立材料研究所）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文提出一种集成高效特征值求解器的投影子力常数框架，可大幅降低计算成本，实现大规模、低对称性及高阶力常数的非谐晶格动力学计算，并在多种应用中验证其高效性与鲁棒性。
AI 中文摘要
晶体材料中力常数的投影子表述提供了一种系统化框架，用于构建力常数基组并从力-位移数据集中确定力常数，同时严格满足晶体对称性、置换对称性和平移不变性。在本工作中，我们开发了一种针对投影矩阵的高效特征值求解器，并将其集成到基于投影子的框架中。所提出的方法大幅降低了计算成本，使得对大规模体系、低对称性晶体以及传统方法难以处理的高阶力常数的实际计算成为可能。将该方法应用于自洽声子计算以评估晶界过剩自由能、复杂化合物中的晶格热导率计算以及四阶力常数估计，展示了所提框架在大型复杂材料体系中的高效性和鲁棒性。
英文摘要
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.
Comments14 pages, 8 figures
