{
  "abstract": "Real-time time-dependent density functional theory (RT-TDDFT) has become a widely used first-principles method for studying excited-state and nonequilibrium electron dynamics. Hybrid exchange-correlation (XC) functionals, which incorporate a fraction of nonlocal exact exchange, are particularly important for accurately describing processes such as charge transfer and hot-carrier dynamics. However, the high computational cost which accompanies exact exchange, as required in hybrid XC functionals, has largely restricted RT-TDDFT simulations of condensed matter systems to using semi-local XC functionals. In this work, we present an all-electron implementation of exact exchange for RT-TDDFT based on numeric atom-centered orbitals, extending an efficient ground-state resolution-of-identity (RI) framework to the complex, time-dependent Hamiltonians required for real-time propagation. We validate the implementation against an established RI approach, for an isolated water molecule, finding exact agreement for both valence and core (K-edge) excitations. We also demonstrate the method on two extended periodic systems, crystalline silicon and silicon carbide. For silicon, the HSE06 spectrum reproduces previously reported real-time TDDFT results and agrees with experiment to within approximately 0.2~eV, consistent with plane-wave pseudopotential implementations. For silicon carbide, we compute valence and X-ray absorption spectra at the silicon $L$-edge and carbon $K$-edge. These results establish an efficient, all-electron route to hybrid-XC functional RT-TDDFT for both molecular and condensed matter systems.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.12896",
  "author_total": 3,
  "authors": [
    {
      "name": "Jianhang Xu"
    },
    {
      "name": "Christopher Shepard"
    },
    {
      "name": "Yosuke Kanai"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/29tzf0342g520.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.12896",
  "fulltext_url": null,
  "id": "29tzf0342g520",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.12896",
  "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",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7221571214",
  "pdf_url": "https://arxiv.org/pdf/2610.12896",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-09",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/29tzf0342g520.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:28:36Z",
      "native_id": "2610.12896",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.12896"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    }
  ],
  "title": "All-electron RT-TDDFT with Exact Exchange based on Numeric Atom-centered Orbitals for Condensed Matter",
  "title_text": "All-electron RT-TDDFT with Exact Exchange based on Numeric Atom-centered Orbitals for Condensed Matter",
  "type": "preprint",
  "updated_at": "2026-10-30T12:28:36Z",
  "url": "https://research.draconitic.com/paper/29tzf0342g520",
  "venue": "arXiv",
  "versions": []
}