{
  "abstract": "We introduce P3MaZe, a real-space particle-mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electrostatics with the Mass-Zero constrained dynamics (MaZe) framework. In this formulation, the smooth long-range electrostatic potential is represented on a mesh as a zero-inertia auxiliary field, while the discretized Poisson equation is enforced as a holonomic constraint during molecular dynamics. By retaining the standard P3M decomposition, P3MaZe preserves the systematic accuracy controls associated with the real-space cutoff, the Ewald splitting, the mesh spacing, and the charge assignment procedure, while replacing the conventional multigrid Poisson solver by a constrained correction problem. The method is validated for molten NaCl and simple point-charge flexible water (SPC/Fw). Values of the potential, structural, translational, collective, and rotational dynamical observables are in quantitative agreement with those obtained with established electrostatic methods, including real-space P3M, and Ewald summation. We further show that, for the linear, time-independent Poisson operator considered here, the constrained correction problem is algebraically equivalent to a direct Poisson solve initialized by a chronological extrapolation of the mesh potential - a connection not previously established for MaZe-based approaches. This result identifies the precise mechanism through which acceleration of the iterative long-range solve is achieved, and we exploit it systematically through higher-order predictors to further improve convergence, while retaining the expected linear scaling with system size. Because the underlying extrapolation is independent of the constrained-dynamics formalism, it can, of course, also be used directly to accelerate conventional iterative real-space Poisson solvers.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2606.31379",
  "author_total": 4,
  "authors": [
    {
      "name": "Federica Troni"
    },
    {
      "name": "Violette Gontran"
    },
    {
      "name": "Davide Grassano"
    },
    {
      "name": "Sara Bonella"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/csghyb3tn6ywr.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2606.31379",
  "fulltext_url": null,
  "id": "csghyb3tn6ywr",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2606.31379",
  "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",
      "physics.comp-ph"
    ],
    [
      "openalex",
      "1606|Advanced Physical and Chemical Molecular Interactions"
    ]
  ],
  "openalex": "W7166825855",
  "pdf_url": "https://arxiv.org/pdf/2606.31379",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-30",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/csghyb3tn6ywr.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:25:48Z",
      "native_id": "2606.31379",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2606.31379"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    }
  ],
  "title": "P3MaZe: a Mass-Zero constrained-dynamics formulation of particle-mesh electrostatics",
  "title_text": "P3MaZe: a Mass-Zero constrained-dynamics formulation of particle-mesh electrostatics",
  "type": "preprint",
  "updated_at": "2026-10-30T12:25:48Z",
  "url": "https://research.draconitic.com/paper/csghyb3tn6ywr",
  "venue": "arXiv",
  "versions": []
}