{
  "abstract": "We develop a cavity quantum electrodynamics symmetry adapted perturbation theory (QED-SAPT) formalism that directly models intermolecular interactions in quantized cavity environments. By formulating the zeroth-order problem in a coherent state basis, we define the inter-monomer perturbation as the sum of the standard Coulombic contribution and an inter-monomer dipole self energy contribution. This yields a particularly convenient structure whereby the new inter-monomer cavity components can be incorporated through a simple augmentation of the dressed integrals that arise in standard SAPT theory. We also leverage this structure in a density fitted implementation and demonstrate the performance advantage over an implementation that utilizes the full electron integral tensor. Finally, we utilize this formalism to explore several representative molecular clusters from the S66 data set and provide comparison to QED-CCSD and QED-DFT formalisms.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry",
    "University of North Carolina Charlotte",
    "Brandeis University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Kenny Ampoh"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Ian Chaput"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Ashlyn Shehan"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Tran Nguyen"
    },
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Laila Eshel"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Jonathan J. Foley",
      "orcid": "0000-0001-8814-4444"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/d14gstva5ma5a.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010615/v1",
  "fulltext_url": null,
  "id": "d14gstva5ma5a",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010615/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": "W7223152049",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010615/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-16",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/d14gstva5ma5a.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:24Z",
      "native_id": "10.26434/chemrxiv.15010615",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010615/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Symmetry-adapted perturbation theory for cavity-modified intermolecular interactions: QED-SAPT0 theory and implementation",
  "title_text": "Symmetry-adapted perturbation theory for cavity-modified intermolecular interactions: QED-SAPT0 theory and implementation",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:24Z",
  "url": "https://research.draconitic.com/paper/d14gstva5ma5a",
  "venue": "ChemRxiv",
  "versions": []
}