{
  "abstract": "In this work, we present an amplitude extrapolation ansatz for geometry optimization that uses calculations from previous steps to construct an initial guess for the quasi-Newton solver at each new geometry, significantly accelerating convergence of the coupled-cluster and Lambda solver alike. The ansatz incorporates a necessary amplitude transformation to mitigate discontinuities associated with orbital energy crossings at the Hartree-Fock level of theory, while remaining computational and memory efficient. The method is tested for a diverse set of medium-sized molecules to demonstrate a systematic and significant reduction in the number of coupled-cluster iterations compared to the conventional method.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.09151",
  "author_total": 6,
  "authors": [
    {
      "name": "Jonas Beck"
    },
    {
      "name": "Michele Nottoli"
    },
    {
      "name": "Tommaso Nottoli"
    },
    {
      "name": "Luca Melega"
    },
    {
      "name": "Filippo Lipparini"
    },
    {
      "name": "Benjamin Stamm"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2ags332j5qfgw.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.09151",
  "fulltext_url": null,
  "id": "2ags332j5qfgw",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.09151",
  "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"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7220940131",
  "pdf_url": "https://arxiv.org/pdf/2610.09151",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-06",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/2ags332j5qfgw.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:27:37Z",
      "native_id": "2610.09151",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.09151"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Coupled Cluster Amplitude Extrapolation in Geometry Optimization",
  "title_text": "Coupled Cluster Amplitude Extrapolation in Geometry Optimization",
  "type": "preprint",
  "updated_at": "2026-10-30T12:27:37Z",
  "url": "https://research.draconitic.com/paper/2ags332j5qfgw",
  "venue": "arXiv",
  "versions": []
}