{
  "abstract": "Accurate solutions to the electronic Schrödinger equation remain a central challenge in quantum chemistry due to the exponential growth of the many-electron Hilbert space. Selected configuration interaction (SCI) methods mitigate this challenge by restricting the wavefunction expansion to a subset of important determinants, but their efficiency is limited by the quality/cost of determinant selection and Hamiltonian diagonalization. In this work, we propose QUBO-SCI, a novel approach that reformulates the selection step in SCI as a quadratic unconstrained binary optimization (QUBO) problem. This formulation enables the sampling of low-energy electronic configurations as bitstrings using both quantum-inspired approaches and quantum annealing hardware. The sampled configurations are then incorporated into an iterative SCI framework using a perturbative importance criterion. We demonstrate the method on small benchmark systems, including H 2 , C 2 , H 2 O, and N 2 , showing that QUBO-SCI achieves near-FCI accuracy with a significantly reduced number of determinants. The results highlight the potential of annealing-based sampling as an efficient alternative to both conventional determinant selection strategies and circuit-based quantum SCI approaches in electronic structure calculations.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "name": "Carlos M. R. Rocha",
      "orcid": "0000-0002-4118-8308"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9svzt1q3k8v8w.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008372/v1",
  "fulltext_url": null,
  "id": "9svzt1q3k8v8w",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008372/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7211920474",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008372/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-06",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/9svzt1q3k8v8w.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008372",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008372/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "QUBO–SAMPLING–DRIVEN SELECTED CONFIGURATION INTERACTION",
  "title_text": "QUBO–SAMPLING–DRIVEN SELECTED CONFIGURATION INTERACTION",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/9svzt1q3k8v8w",
  "venue": "ChemRxiv",
  "versions": []
}