{
  "abstract": "First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling of two-electron interactions. However, existing schemes employ uniform discretizations, so the resolution required to capture electron-nuclear cusps in high-density regions oversamples low-density regions, wasting computational resources. We address this by deploying non-uniform, molecule-adaptive grids that concentrate points where electronic density is high. Using Voronoi partitions of these grids, the molecular Hamiltonian is expressed in a Hermitian form and in a transcorrelated, isospectral form that eliminates Coulomb singularities and yields cusp-free eigenfunctions. Both formulations slot naturally into quantum eigenvalue solvers: Hermitian Quantum Phase Estimation (QPE) and the recent generalised Quantum Eigenvalue Estimation (QEVE) protocol for its non-Hermitian, transcorrelated counterpart. Numerical validation on benchmark systems confirms that this non-heuristic ab initio framework offers a promising path for accurate ground-state chemistry on quantum hardware.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "name": "C. Feniou"
    },
    {
      "name": "C. Cherfan"
    },
    {
      "name": "J. Zylberman"
    },
    {
      "name": "B. Claudon"
    },
    {
      "name": "J.-P. Piquemal"
    },
    {
      "name": "E. Giner"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5jkg490z6n338.bib",
  "cited_by": 0,
  "doi": "10.1039/d6dd00002a",
  "fulltext_url": null,
  "id": "5jkg490z6n338",
  "issns": [
    "2635-098X"
  ],
  "landing_url": "https://hal.science/hal-05191594v1",
  "language": "en",
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.chim"
    ],
    [
      "hal",
      "0.phys"
    ],
    [
      "hal",
      "1.chim.theo"
    ],
    [
      "hal",
      "1.phys.qphy"
    ],
    [
      "openalex",
      "1702|Quantum Computing Algorithms and Architecture"
    ]
  ],
  "openalex": "W4415310125",
  "pdf_url": "https://hal.science/hal-05191594/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-17",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/5jkg490z6n338.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:53Z",
      "native_id": "hal-05191594",
      "source": "hal",
      "url": "https://hal.science/hal-05191594v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "hal:1.chim.theo",
      "subfield": "theoretical"
    },
    {
      "field": "physics",
      "origin": "hal:1.phys.qphy",
      "subfield": "quantum"
    }
  ],
  "title": "Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension",
  "title_text": "Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:53Z",
  "url": "https://research.draconitic.com/paper/5jkg490z6n338",
  "venue": "Digital Discovery",
  "versions": []
}