{
  "abstract": "We present an $\\textit{ab initio}$ framework for predicting resonant inelastic X-ray scattering (RIXS) in optically pumped materials. Our methodology is based on the Kramers-Heisenberg formula for the double-differential cross section formulated using the results of the Bethe-Salpeter equation (BSE) from many-body perturbation theory. To extend this approach to the time domain, we incorporate non-equilibrium charge-carrier distributions obtained from real-time, time-dependent density-functional theory (RT-TDDFT). Generalizing the RIXS implementation with respect to arbitrary polarizations, allows us to consider different orientations of incoming and outgoing light. We demonstrate our method's capabilities by studying RIXS at the K-edge of graphite for various non-equilibrium charge-carrier distributions, representing different delay times after optical pumping. Our results reveal angular dependencies in $π$- and $σ$-orbital-derived spectral regions, in good agreement with experiment.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": "Journal reference: J. Chem. Phys. 165, 154110 (2026)",
  "arxiv": "2606.09440",
  "author_total": 3,
  "authors": [
    {
      "name": "Elias Richter"
    },
    {
      "name": "Benedikt Maurer"
    },
    {
      "name": "Claudia Draxl"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/962rsy8s3s6s0.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2606.09440",
  "fulltext_url": null,
  "id": "962rsy8s3s6s0",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2606.09440",
  "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",
      "cond-mat.mtrl-sci"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2606.09440",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-02",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/962rsy8s3s6s0.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:26:45Z",
      "native_id": "2606.09440",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2606.09440"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "First-principles description of pumped inelastic X-ray scattering: example of K-edge RIXS in graphite",
  "title_text": "First-principles description of pumped inelastic X-ray scattering: example of K-edge RIXS in graphite",
  "type": "preprint",
  "updated_at": "2026-11-06T18:21:01Z",
  "url": "https://research.draconitic.com/paper/962rsy8s3s6s0",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1063/5.0347858",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}