{
  "abstract": "We propose two metadynamics (MetaD)-based methodologies for efficiently mapping free energy surfaces (FESs) of multiple interacting carriers diffusing in crystalline solids. Our approaches circumvent the challenges of high-dimensional collective variables (CVs) by employing replica state exchange MetaD and parallel bias MetaD, both of which decompose the high-dimensional CVs into multiple lower-dimensional ones. As a benchmark, we investigate two-dimensional lithium (Li) diffusion in LixTiS2 across a wide range of Li concentrations. The Li jump frequencies estimated from the obtained FESs exhibit concentration- and temperature-dependent trends consistent with previous kinetic Monte Carlo simulations and nuclear magnetic resonance measurements. Our approaches provide a promising framework for capturing the slow dynamics of diffusive carriers that are typically inaccessible to conventional molecular dynamics simulations.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2605.23360",
  "author_total": 2,
  "authors": [
    {
      "name": "Shunya Yamada"
    },
    {
      "name": "Kazuaki Toyoura"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2namr28zkgwys.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2605.23360",
  "fulltext_url": null,
  "id": "2namr28zkgwys",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2605.23360",
  "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"
    ],
    [
      "openalex",
      "2505|Machine Learning in Materials Science"
    ]
  ],
  "openalex": "W7162327670",
  "pdf_url": "https://arxiv.org/pdf/2605.23360",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-04",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/2namr28zkgwys.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:14Z",
      "native_id": "2605.23360",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2605.23360"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in Crystals",
  "title_text": "A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in Crystals",
  "type": "preprint",
  "updated_at": "2026-10-30T12:19:14Z",
  "url": "https://research.draconitic.com/paper/2namr28zkgwys",
  "venue": "arXiv",
  "versions": []
}