{
  "abstract": "Quantum chemistry relies on numerical approximations. Establishing the correctness and limits of these approximations traditionally requires laborious benchmarking. We introduce a more direct approach, quantum chemistry uncertainty propagation (QCUP), and apply it to a full iterative self-consistent field (SCF) calculation. QCUP-SCF estimates uncertainty from floating-point arithmetic, primitive-Gaussian screening, and incomplete SCF convergence, and propagates it to the final energy and density. Across all systems tested, predictions are typically within 1 kcal/mol compared to analytic error bars and within an order of magnitude of the true error ─ enough to establish significant figures and support runtime decision making. We also show how thresholded-affine forms improve on interval bounds by exploiting guaranteed error cancellation. This is, to our knowledge, the first end-to-end forward uncertainty quantification demonstration for an iterative ab initio method, and the first applied to both energy and wave function.",
  "abstract_shown": true,
  "affiliations": [
    "Ames National Laboratory , Ames, Iowa50010, United States.",
    "Iowa State University , Ames, Iowa50010, United States."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Anna Diaz Farias",
      "orcid": "0000-0003-3166-9041"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Shalith C Jayasekara",
      "orcid": "0009-0001-3686-8042"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Jonathan M Waldrop",
      "orcid": "0000-0003-0442-193X"
    },
    {
      "affs": [
        1
      ],
      "name": "Eric Weber"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Theresa L Windus",
      "orcid": "0000-0001-6065-3167"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Ryan M Richard",
      "orcid": "0000-0003-4235-5179"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/fpdzyqcgeg1q9.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jpclett.6c02837",
  "fulltext_url": "https://europepmc.org/articles/PMC13656777",
  "id": "fpdzyqcgeg1q9",
  "issns": [
    "1948-7185"
  ],
  "landing_url": "https://europepmc.org/article/MED/42917746",
  "language": "eng",
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7214017471",
  "pdf_url": "https://europepmc.org/articles/PMC13656777?pdf=render",
  "pmcid": "PMC13656777",
  "pmid": "42917746",
  "published": "2026-10-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/fpdzyqcgeg1q9.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:20:36Z",
      "native_id": "MED:42917746",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42917746"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Does Your Self-Consistent Field Program Know How Wrong It Is? Introducing Quantum Chemistry Uncertainty Propagation.",
  "title_text": "Does Your Self-Consistent Field Program Know How Wrong It Is? Introducing Quantum Chemistry Uncertainty Propagation.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:20:36Z",
  "url": "https://research.draconitic.com/paper/fpdzyqcgeg1q9",
  "venue": "The journal of physical chemistry letters",
  "versions": []
}