{
  "abstract": "We present a first-quantization, all-electron, full-potential Kohn-Sham density functional theory method for quantum computers, based on a classically optimized quantum-circuit eigensolver for the self-consistent field (SCF) eigenproblems in any orthonormal basis. The plane-wave-orthonormalized-orbital (PWOO) basis combines plane waves with atomic orbitals (AOs) orthonormalized against them and one another. The eigensolver has a dual-basis form: after full-basis bootstrap steps, it solves each SCF step in a contracted basis of $K$ functions ($\\lceil\\log_2 K\\rceil$ qubits), updated in the full basis when the residual outside it exceeds a threshold. For an H$_8$ chain (SVWN, $K=8$), the state-vector-emulated SCF agrees with classical calculations within 0.02 mHa for 32768 plane waves and PWOO bases up to cc-pVTZ; contraction changes these PWOO energies by at most 5.7 $μ$Ha. With emulated shot noise, the STO-3G PWOO SCF converges near the noise-free fixed point. On IonQ Forte-1, three-qubit-register readout reproduces the noise-free PWOO-AO energy difference within one standard deviation.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.33934",
  "author_total": 1,
  "authors": [
    {
      "name": "Lazaro Calderin"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6am0sbgv2k2r0.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.33934",
  "fulltext_url": null,
  "id": "6am0sbgv2k2r0",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.33934",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "arxiv",
      "physics.comp-ph"
    ],
    [
      "arxiv",
      "quant-ph"
    ],
    [
      "openalex",
      "1702|Quantum Computing Algorithms and Architecture"
    ]
  ],
  "openalex": "W7214735707",
  "pdf_url": "https://arxiv.org/pdf/2609.33934",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-27",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/6am0sbgv2k2r0.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:25:12Z",
      "native_id": "2609.33934",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.33934"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    },
    {
      "field": "physics",
      "origin": "arxiv:quant-ph",
      "subfield": "quantum"
    }
  ],
  "title": "Quantum-Computing Self-Consistent Kohn-Sham DFT: Plane-Wave-Orthonormalized Orbitals with a Dual-Basis Quantum Eigensolver",
  "title_text": "Quantum-Computing Self-Consistent Kohn-Sham DFT: Plane-Wave-Orthonormalized Orbitals with a Dual-Basis Quantum Eigensolver",
  "type": "preprint",
  "updated_at": "2026-10-30T12:25:12Z",
  "url": "https://research.draconitic.com/paper/6am0sbgv2k2r0",
  "venue": "arXiv",
  "versions": []
}