{
  "abstract": "Accurate simulations of electrochemical interfaces require the simultaneous treatment of constant-potential conditions, nuclear quantum effects, and sufficient configurational sampling. Integrating these capabilities within a general and efficient molecular dynamics (MD) framework remains challenging. In this work, we implement fix uvt and fix pimd/uvt in LAMMPS for constant-potential classical MD and path integral molecular dynamics (PIMD), respectively. We organize the class hierarchy to reuse LAMMPS's existing Nosé--Hoover chain thermostat routines and share nuclear propagation routines across PIMD integrators. A common interface connects these integrators to models that provide the electron-number derivative of the potential energy. We present three examples with accompanying input commands to guide users through constant-potential classical MD, thermostatted PIMD, and constant-potential PIMD, covering analytical models, liquid water, and electrochemical interfaces described by machine learning potentials. This work provides practical tools and guidance for large-scale constant-potential simulations incorporating nuclear quantum effects.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.21935",
  "author_total": 3,
  "authors": [
    {
      "name": "Li Fu"
    },
    {
      "name": "Yifan Li"
    },
    {
      "name": "Shenzhen Xu"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/54ks013avsjm0.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.21935",
  "fulltext_url": null,
  "id": "54ks013avsjm0",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.21935",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "1606|Advanced Physical and Chemical Molecular Interactions"
    ]
  ],
  "openalex": "W7213897598",
  "pdf_url": "https://arxiv.org/pdf/2609.21935",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-18",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/54ks013avsjm0.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:23:03Z",
      "native_id": "2609.21935",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.21935"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "fix uvt and fix pimd/uvt: A Unified LAMMPS Framework for Constant-Potential Constant-Temperature Molecular Dynamics",
  "title_text": "fix uvt and fix pimd/uvt: A Unified LAMMPS Framework for Constant-Potential Constant-Temperature Molecular Dynamics",
  "type": "preprint",
  "updated_at": "2026-10-30T12:23:03Z",
  "url": "https://research.draconitic.com/paper/54ks013avsjm0",
  "venue": "arXiv",
  "versions": []
}