{
  "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.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.15050",
  "author_total": 2,
  "authors": [
    {
      "name": "Atsuto Seko"
    },
    {
      "name": "Atsushi Togo"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/e88dy3w2f18a4.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.15050",
  "fulltext_url": null,
  "id": "e88dy3w2f18a4",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.15050",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "physics.comp-ph"
    ],
    [
      "openalex",
      "2505|Thermal properties of materials"
    ]
  ],
  "openalex": "W7213328619",
  "pdf_url": "https://arxiv.org/pdf/2609.15050",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-14",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/e88dy3w2f18a4.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:21:25Z",
      "native_id": "2609.15050",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.15050"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Scalable construction of force-constant basis sets for large-scale anharmonic lattice-dynamical calculations",
  "title_text": "Scalable construction of force-constant basis sets for large-scale anharmonic lattice-dynamical calculations",
  "type": "preprint",
  "updated_at": "2026-10-30T12:21:25Z",
  "url": "https://research.draconitic.com/paper/e88dy3w2f18a4",
  "venue": "arXiv",
  "versions": []
}