{
  "abstract": "How can local multiplet signatures, collective core-hole screening, and an extended photoelectron be reconciled in Ce $L_3$ x-ray absorption near-edge spectra? Motivated by the question raised by Kvashnina [Chem. Eur. J. 30, e202400755 (2024)], we address this challenge using XSpectruplet, which couples local multiplet dynamics to continuum photoelectron propagation in self-consistent Kohn--Sham screening potentials. For Ce$^{4+}$ in CeO$_2$, our heuristic search identifies primary and secondary stationary screening states whose calculated white-line maxima lie about 7.3~eV apart after including their independently calculated total-energy difference, yet both retain the same effective local spectroscopic $4f^0$ sector. Their squared overlaps with the unrelaxed sudden reference give approximate statistical weights of 63\\% and 30\\%, respectively, within an independent-channel description. Their contrasting screening responses arise from collective rehybridization of occupied orbitals, rather than occupation of an additional localized $4f$ spectator, and produce contributions in both the main white-line and satellite regions. Ce$^{3+}$ in monazite CePO$_4$ provides the contrasting case of a localized $4f^1$ spectator participating explicitly in the multiplet dynamics. Independent relaxation of neutral $4f$ and white-line states gives a CeO$_2$ pre-edge--white-line gap of 10.51~eV, close to the experimental separation of approximately 10.7~eV. Its excess over the fixed-background spectral gap defines a net correction, which we transfer heuristically to CePO$_4$ without changing its local multiplet structure. This gives an estimated CePO$_4$ gap of 6.38~eV, compared with approximately 8.1~eV experimentally. Distinct spectral contributions can thus arise from collective screening without a change in the effective local configuration.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.32968",
  "author_total": 1,
  "authors": [
    {
      "name": "Alessandro Mirone"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8w6rszr888ysy.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.32968",
  "fulltext_url": null,
  "id": "8w6rszr888ysy",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.32968",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.str-el"
    ],
    [
      "openalex",
      "3108|X-ray Spectroscopy and Fluorescence Analysis"
    ]
  ],
  "openalex": "W7214791485",
  "pdf_url": "https://arxiv.org/pdf/2609.32968",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-26",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/8w6rszr888ysy.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:25:12Z",
      "native_id": "2609.32968",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.32968"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.str-el",
      "subfield": "condensed-matter"
    }
  ],
  "title": "How Much Do We Understand Ce L3 XANES? Ab Initio Insights into Configuration-Specific Screening at the Multiplet--Continuum Frontier",
  "title_text": "How Much Do We Understand Ce L3 XANES? Ab Initio Insights into Configuration-Specific Screening at the Multiplet--Continuum Frontier",
  "type": "preprint",
  "updated_at": "2026-10-30T12:25:12Z",
  "url": "https://research.draconitic.com/paper/8w6rszr888ysy",
  "venue": "arXiv",
  "versions": []
}