{
  "abstract": "We investigate the optical and plasmonic properties of noble metal nanoclusters containing up to a few hundred atoms using the simplified time-dependent density functional theory (sTDDFT) framework. Extending our previous work based on the Tamm--Dancoff approximation (sTDA), we assess the impact of solving the full Casida equation on the computed photoabsorption spectra. Compared with sTDA, the full sTDDFT formalism yields enhanced plasmon-band intensities and systematically red shifts plasmon-band positions, while preserving the overall spectral profile in the 2--5 eV range at a still affordable computational cost. We further show that global and range-separated hybrid functionals are essential for a reliable description of plasmon resonances. Benchmarking against damped complex-polarizability TDDFT (polTDDFT) demonstrates that sTDDFT provides an efficient and reliable alternative for describing the optical response of noble metal nanoclusters.",
  "abstract_shown": true,
  "affiliations": [
    "Université Paris Cité, ITODYS, CNRS",
    "Department of Chemical and Pharmaceutical Sciences",
    "University of Trieste",
    "IOM-CNR, Istituto Officina dei Materiali, Basovizza SS-14, Km 163.5, Trieste, Italy, 34149",
    "Institut Universitaire de France (IUF)"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Abir Kebabsa",
      "orcid": "0009-0008-7311-4275"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "Rilinda Plakaj",
      "orcid": "0009-0002-1878-2162"
    },
    {
      "affs": [
        0
      ],
      "name": "Merrine Samy"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "Pierpaolo D’Antoni"
    },
    {
      "affs": [
        0
      ],
      "name": "François Maurel",
      "orcid": "0000-0002-4768-1902"
    },
    {
      "affs": [
        1,
        2,
        3
      ],
      "name": "Mauro Stener",
      "orcid": "0000-0003-3700-7903"
    },
    {
      "affs": [
        0,
        4
      ],
      "name": "Eric Brémond",
      "orcid": "0000-0002-8646-9365"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/bgsat48c9bcxj.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15002665/v2",
  "fulltext_url": null,
  "id": "bgsat48c9bcxj",
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  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15002665/v2",
  "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"
    ]
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  "openalex": "W7220375858",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15002665/v2",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-04",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/bgsat48c9bcxj.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.26434/chemrxiv.15002665",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15002665/v2"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Simplified Time-Dependent Density-Functional Theory for Noble Metal Nanoclusters: Progress Toward the Tamm–Dancoff Approximation",
  "title_text": "Simplified Time-Dependent Density-Functional Theory for Noble Metal Nanoclusters: Progress Toward the Tamm–Dancoff Approximation",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/bgsat48c9bcxj",
  "venue": "ChemRxiv",
  "versions": []
}