{
  "abstract": "We develop a first-principles theory for nonadiabatic surface dynamics, providing a fit-free connection between density functional theory (DFT) calculations and the effective multi-orbital Anderson-Newns (AN) theory. Our theory contains two main advances. First, we outline the multi-orbital AN theory with orbital overlap and derive closed-form expressions for the hybridization energy, electronic dynamics, and electronic friction. Second, we describe a procedure to map the DFT Hamiltonian into the effective AN Hamiltonian with nuclear-position dependence. We obtain the electronic part of the AN Hamiltonian solely from the adsorbate-projected density-of-states matrix. We then define the bare nuclear potential as the difference between the total energy and the hybridization energy. The theory is applied to H and CO on the Cu surface, where widely used assumptions about the hybridization function, including the wide-band limit, semi-elliptical forms, and separability in energy and nuclear coordinate, are found to fail, and the single-orbital description breaks down qualitatively for CO. We expect this work to be broadly useful for first-principles modeling of coupled nuclear-electronic dynamics and chemical reactions at metallic surfaces.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.27000",
  "author_total": 2,
  "authors": [
    {
      "name": "Liwen Ko"
    },
    {
      "name": "Joonho Lee"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/csrrgmb3dbxwr.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.27000",
  "fulltext_url": null,
  "id": "csrrgmb3dbxwr",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.27000",
  "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",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7214166979",
  "pdf_url": "https://arxiv.org/pdf/2609.27000",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-29",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/csrrgmb3dbxwr.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:25:31Z",
      "native_id": "2609.27000",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.27000"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "First-Principles Nonadiabatic Dynamics via the Multi-Orbital Anderson-Newns Model",
  "title_text": "First-Principles Nonadiabatic Dynamics via the Multi-Orbital Anderson-Newns Model",
  "type": "preprint",
  "updated_at": "2026-10-30T12:25:31Z",
  "url": "https://research.draconitic.com/paper/csrrgmb3dbxwr",
  "venue": "arXiv",
  "versions": []
}