{
  "abstract": "A workflow is introduced for constructing accurate, wavefunction-derived Kohn-Sham (KS) exchange-correlation (XC) energies across atomic and molecular species. Correlated total energies and densities are obtained from configuration interaction wave functions in a polarized triple-zeta basis, cc-pVTZ, and each wavefunction density is then mapped onto a KS determinant. A composite correction adds valence and core basis functions (cc-pVQZ and cc-pCVTZ), plus a two-point Riemann extrapolation to approach the complete-basis-set limit. The workflow is applied to 100 closed-shell atomic and molecular species composed of main group elements to form the XC100 data set. The resulting KS densities closely reproduce the correlated densities, with a median L2/Ne difference of 1.42 X 10^{-5}, while the composite corrections recover substantial correlation energy beyond the cc-pVTZ reference. Comparison with conventional and machine-learned density functional approximations gives insight into the quality of Exc across different types of models for XC. In all, this paper's workflow demonstrates a practical route for generating XC reference data for the assessment and development of density functionals.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.22490",
  "author_total": 2,
  "authors": [
    {
      "name": "Vaibhav Khanna"
    },
    {
      "name": "Paul M. Zimmerman"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/d3eerh0m3znve.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.22490",
  "fulltext_url": null,
  "id": "d3eerh0m3znve",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.22490",
  "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"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7213997358",
  "pdf_url": "https://arxiv.org/pdf/2609.22490",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-18",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/d3eerh0m3znve.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:23:19Z",
      "native_id": "2609.22490",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.22490"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "XC100: A Wavefunction-Derived Exchange-Correlation Energy Dataset for Atomic and Molecular Species",
  "title_text": "XC100: A Wavefunction-Derived Exchange-Correlation Energy Dataset for Atomic and Molecular Species",
  "type": "preprint",
  "updated_at": "2026-10-30T12:23:19Z",
  "url": "https://research.draconitic.com/paper/d3eerh0m3znve",
  "venue": "arXiv",
  "versions": []
}