{
  "abstract": "Time-resolved resonant inelastic X-ray scattering (RIXS) provides a sensitive probe of photoinduced nonadiabatic dynamics. Its direct simulation, however, is computationally demanding, as it formally requires nested loops of nuclear wave-packet propagation on the coupled valence states and on the core-excited states. Here, we derive a hierarchy of computationally efficient approximations to the time-dependent RIXS signal by exploiting the separation of timescales between the ultrashort core-hole lifetime and the slower nuclear and electronic dynamics. Starting from the nonstationary generalization of the Kramers-Heisenberg expression, we approximate the Raman transition operator through short-time expansions of the intermediate-state propagators, replacing explicit propagation on the core-excited manifold by instantaneous expectation values of valence-to-core energy gaps. We further derive first- and second-order approximations for the scattering correlation function in terms of the evolving valence-state population and low-order moments of the valence-state energy gap. In the energy-gain region, the resulting RIXS signal reduces to closed-form lineshape functions whose positions follow the time-dependent valence-state energy gaps and whose intensities track the population of the upper valence state. The proposed formulation therefore reduces time-resolved RIXS simulations to an inexpensive post-processing of nonadiabatic quantum dynamics while retaining a direct connection between the signal and the underlying electronic and nuclear dynamics.",
  "abstract_shown": true,
  "affiliations": [
    "Dipartimento di Chimica Industriale \"Toso Montanari\", Universita di Bologna - Alma Mater Studiorum, Via Piero Gobetti 85, 40129 Bologna, Italy",
    "Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States",
    "Theoretical Chemistry and Molecular Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA",
    "Department of Chemistry and Department of Physics and Astronomy, University of California, Irvine, California 92697, USA",
    "Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organo Metallici (ICCOM-CNR), I-56124 Pisa, Italy"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Francesco Montorsi"
    },
    {
      "affs": [
        0
      ],
      "name": "Mohammad Aarabi",
      "orcid": "0000-0001-8017-3806"
    },
    {
      "affs": [
        1
      ],
      "name": "Niranjan Govind",
      "orcid": "0000-0003-3625-366X"
    },
    {
      "affs": [
        2
      ],
      "name": "Sergei Tretiak",
      "orcid": "0000-0001-5547-3647"
    },
    {
      "affs": [
        3
      ],
      "name": "Shaul Mukamel",
      "orcid": "0000-0002-6015-3135"
    },
    {
      "affs": [
        4
      ],
      "name": "Fabrizio Santoro",
      "orcid": "0000-0003-4402-2685"
    },
    {
      "affs": [
        0
      ],
      "name": "MARCO GARAVELLI",
      "orcid": "0000-0002-0796-289X"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/40e1pjsddzhq8.bib",
  "cited_by": 0,
  "doi": "10.5281/zenodo.23511447",
  "fulltext_url": null,
  "id": "40e1pjsddzhq8",
  "issns": [],
  "landing_url": "https://zenodo.org/records/23511447",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [],
  "openalex": null,
  "pdf_url": "https://zenodo.org/api/records/23511447/files/manuscript_RIXS_FM.pdf/content",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-20",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/40e1pjsddzhq8.ris",
  "sources": [
    {
      "first_seen": "2026-11-03T12:20:19Z",
      "native_id": "23511447",
      "source": "zenodo",
      "url": "https://zenodo.org/records/23511447"
    }
  ],
  "subjects": [],
  "title": "Simulation of Resonance Raman X-Ray Scattering Signals from Nonadiabatic Quantum Dynamics. Approximated Protocols in the Limit of Short Lifetimes of Core-Excited States",
  "title_text": "Simulation of Resonance Raman X-Ray Scattering Signals from Nonadiabatic Quantum Dynamics. Approximated Protocols in the Limit of Short Lifetimes of Core-Excited States",
  "type": "preprint",
  "updated_at": "2026-11-03T12:20:19Z",
  "url": "https://research.draconitic.com/paper/40e1pjsddzhq8",
  "venue": "Zenodo",
  "versions": []
}