{
  "abstract": "Many processes in chemistry and physics, such as autoionization, photoionization, or electron-impact collisions, involve unbound electrons. Despite their importance, theoretical methods for modeling continuum electrons remain significantly less developed than those for purely bound electronic states. Here we present a novel approach for treating continuum electrons within Gaussian-based quantum chemistry. The method represents continuum orbital in a discrete basis of standard Gaussian-type orbitals (GTOs), where the continuum wave function is obtained by solving the Lippmann-Schwinger equation with proper boundary conditions using an analytical representation of the Green's function in an auxiliary GTO basis set. The resulting continuum orbital is multicentered and multichannel, providing a rigorous description of scattering states. As an initial application of the new methodology, we compute Auger decay rates for several atomic and molecular systems, including Ne, H$_2$O, CO$_2$, and Ar. We demonstrate a consistent improvement of the results with increasing the quality of the continuum representation. We show also that higher-order electron-correlation effects in the bound domain are essential for an accurate treatment of satellite transitions. The present formalism therefore provides a systematically improvable Gaussian-based framework for continuum-electron problems that is fully compatible with standard quantum chemistry methods.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2611.04202",
  "author_total": 3,
  "authors": [
    {
      "name": "Dibyendu Mahato"
    },
    {
      "name": "Saikat Roy"
    },
    {
      "name": "Wojciech Skomorowski"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6phxa7hjxheb3.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2611.04202",
  "fulltext_url": null,
  "id": "6phxa7hjxheb3",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2611.04202",
  "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.atom-ph"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2611.04202",
  "pmcid": null,
  "pmid": null,
  "published": "2026-11-03",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/6phxa7hjxheb3.ris",
  "sources": [
    {
      "first_seen": "2026-11-04T15:21:25Z",
      "native_id": "2611.04202",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2611.04202"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:physics.atom-ph",
      "subfield": "amo"
    }
  ],
  "title": "Accurate representation of the continuum orbital in a Gaussian basis set: application to Auger decay rates",
  "title_text": "Accurate representation of the continuum orbital in a Gaussian basis set: application to Auger decay rates",
  "type": "preprint",
  "updated_at": "2026-11-06T18:21:01Z",
  "url": "https://research.draconitic.com/paper/6phxa7hjxheb3",
  "venue": "arXiv",
  "versions": []
}