{
  "abstract": "Nuclear quantum effects can strongly influence excited-state processes involving light nuclei, yet their inclusion in practical molecular dynamics remains challenging. We develop constrained nuclear-electronic orbital time-dependent density functional theory (CNEO-TDDFT), which incorporates quantum-nuclear delocalization into full-dimensional effective excited-state potential energy surfaces while retaining the formal structure and computational scaling of conventional TDDFT. Analytic gradients are also developed, enabling efficient on-the-fly excited-state dynamics. CNEO-TDDFT substantially improves excited-state vibrational frequencies involving hydrogen motion and reduces the root-mean-square deviation from experiment from 113 cm$^{-1}$ to 26 cm$^{-1}$. For excited-state proton transfer in 10-hydroxybenzo[h]quinoline (HBQ), CNEO-TDDFT yields a characteristic transfer time of 14.0 fs, compared with 25.5 fs from conventional TDDFT, consistent with the experimentally inferred ultrafast timescale of 12$\\pm$6 fs. These results establish CNEO-TDDFT as an accurate and efficient framework for excited-state dynamics with nuclear quantum effects.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.21120",
  "author_total": 4,
  "authors": [
    {
      "name": "Yiwen Wang"
    },
    {
      "name": "Zehua Chen"
    },
    {
      "name": "Xi Xu"
    },
    {
      "name": "Yang Yang"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/aqzezkkrzt3ky.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.21120",
  "fulltext_url": null,
  "id": "aqzezkkrzt3ky",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.21120",
  "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"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7222635224",
  "pdf_url": "https://arxiv.org/pdf/2610.21120",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-15",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/aqzezkkrzt3ky.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:29:50Z",
      "native_id": "2610.21120",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.21120"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects",
  "title_text": "Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects",
  "type": "preprint",
  "updated_at": "2026-10-30T12:29:50Z",
  "url": "https://research.draconitic.com/paper/aqzezkkrzt3ky",
  "venue": "arXiv",
  "versions": []
}