{
  "abstract": "Nonadiabatic molecular dynamics simulations with classical path approximation (CPA-NAMD) cannot simulate the carrier dynamics under an external field. We develop CPA-NAMD-extF, a first-principles density-matrix framework for calculating field-driven electronic responses along precomputed finite-temperature ionic trajectories. The method combines explicit external-field coupling with self-consistent updates of electronic density while retaining the computational efficiency of the classical-path approximation. Benchmarks against regular TDDFT methods show close agreement for time-dependent dipoles, finite-field currents, and linear optical responses. Applications to the linear absorption spectrum of crystalline and amorphous SiO$_2$ demonstrate its capability to large and structurally complex systems. This method is also applied to the 2D hybrid perovskite $(\\mathrm{BA})_2\\mathrm{CsPb}_2\\mathrm{Br}_7$. Finite-temperature calculations show that the second-order opto-current response is strongly affected by structural fluctuations. Real-space DC current density further reveals pronounced Br-centered vortex currents, and its microscopic origin is investigated.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2611.02606",
  "author_total": 2,
  "authors": [
    {
      "name": "Chengji Li"
    },
    {
      "name": "Fan Zheng"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8hahkcs3r96r5.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2611.02606",
  "fulltext_url": null,
  "id": "8hahkcs3r96r5",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2611.02606",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2611.02606",
  "pmcid": null,
  "pmid": null,
  "published": "2026-11-02",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/8hahkcs3r96r5.ris",
  "sources": [
    {
      "first_seen": "2026-11-03T12:20:59Z",
      "native_id": "2611.02606",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2611.02606"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Nonadiabatic molecular dynamics simulation with external field",
  "title_text": "Nonadiabatic molecular dynamics simulation with external field",
  "type": "preprint",
  "updated_at": "2026-11-05T15:20:18Z",
  "url": "https://research.draconitic.com/paper/8hahkcs3r96r5",
  "venue": "arXiv",
  "versions": []
}