{
  "abstract": "We present a formulation and implementation of the Agapito-Curtarolo-Buongiorno Nardelli (ACBN0) pseudo-hybrid density functional in a numeric atom-centered orbital basis. The method is realized in the all-electron, full-potential electronic-structure package FHI-aims. The implementation uses a Löwdin-orthogonalized projector, which improved the stability of the self-consistent ACBN0 iterations for the tested systems. For a benchmark set of materials including metal oxides and nitrides, ACBN0 with the fully localized limit (FLL) as the double-counting treatment reduces the aggregate band gap errors relative to the Perdew-Burke-Ernzerhof (PBE) and strongly constrained and appropriately normed (SCAN) functionals, reaching an accuracy comparable to the Heyd-Scuseria-Ernzerhof functional (HSE06). The computational cost of a single ACBN0 self-consistent-field iteration is comparable to that of the parent functional and substantially lower than that of HSE06. The applicability of the localizedbasis implementation to low-dimensional systems is demonstrated by calculations of adsorption and the oxygen evolution reaction (OER) overpotential on a $β$-NiOOH(001) surface. On structures relaxed with regularized SCAN (rSCAN), single-point ACBN0 calculations based on rSCAN (ACBN0@rSCAN) with the \"tight\" numerical settings reduce the mean absolute deviation of the reaction-step energies from HSE06 and shift the estimated overpotential toward the HSE06 and Perdew-Burke-Ernzerhof hybrid (PBE0) reference results.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.12198",
  "author_total": 3,
  "authors": [
    {
      "name": "Svetlana A. Artiukova"
    },
    {
      "name": "Ilia M. Odud"
    },
    {
      "name": "Sergey V. Levchenko"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/03bkwfm5vxc06.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.12198",
  "fulltext_url": null,
  "id": "03bkwfm5vxc06",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.12198",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7212618246",
  "pdf_url": "https://arxiv.org/pdf/2609.12198",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-29",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/03bkwfm5vxc06.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:36:22Z",
      "native_id": "2609.12198",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.12198"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Pseudo-hybrid density functional ACBN0 for Hubbard $U$ correction in a numeric atom-centered orbital basis",
  "title_text": "Pseudo-hybrid density functional ACBN0 for Hubbard U correction in a numeric atom-centered orbital basis",
  "type": "preprint",
  "updated_at": "2026-11-01T12:20:44Z",
  "url": "https://research.draconitic.com/paper/03bkwfm5vxc06",
  "venue": "arXiv",
  "versions": []
}