{
  "abstract": "Molecular radiative emission is a fundamental relaxation process that governs excited-state lifetimes and significantly influences photophysical dynamics, but direct self-consistent Maxwell--Schrödinger simulations of molecular radiation suffer from numerical instabilities in evaluating radiative self-interaction. Herein, this issue is resolved within the self-consistent propagation of classical Maxwell's equations coupled to real-time density-functional electronic dynamics and their tight-binding approximation. By carefully removing the longitudinal components of radiative self-reaction, this framework quantitatively reproduces radiative lifetimes of atomic and molecular emitters in vacuum and further captures cavity-modified emission at weak and strong coupling regimes beyond perturbation theory. For molecules weakly coupled to an optical microcavity, the cavity Purcell effect is shown to reach maximum using a modestly red-detuned cavity due to nuclear thermal motion. Moreover, for a single methylene blue molecule strongly coupled to a realistic nanoparticle-on-mirror plasmonic cavity, the predicted molecular electrodynamical relaxation is accelerated to approximately 11 femtoseconds, directly competing with nonadiabatic nuclear dynamics. This work establishes a route to first-principles design of material radiative properties in a wide range of dielectric environments.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.38992",
  "author_total": 2,
  "authors": [
    {
      "name": "Gang Meng"
    },
    {
      "name": "Tao E. Li"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/dnxg5aq1b42qa.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.38992",
  "fulltext_url": null,
  "id": "dnxg5aq1b42qa",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.38992",
  "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.chem-ph"
    ],
    [
      "arxiv",
      "physics.comp-ph"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2610.38992",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-28",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/dnxg5aq1b42qa.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:36:23Z",
      "native_id": "2610.38992",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.38992"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    }
  ],
  "title": "Molecular Electrodynamic Relaxation in Dielectric and Plasmonic Cavities",
  "title_text": "Molecular Electrodynamic Relaxation in Dielectric and Plasmonic Cavities",
  "type": "preprint",
  "updated_at": "2026-11-01T12:20:45Z",
  "url": "https://research.draconitic.com/paper/dnxg5aq1b42qa",
  "venue": "arXiv",
  "versions": []
}