{
  "abstract": "We present an implementation for the calculation of K-edge resonant inelastic X-ray scattering spectra based on time-dependent density functional theory in the CP2K package. The method evaluates the Kramers-Heisenberg cross section from transition dipole moments connecting the ground state, core-excited intermediate states, and valence-excited final states. The present implementation combines the existing linear response time-dependent density functional theory modules (XAS-TDP and TDDFT) within a unified framework. The resulting approach is computationally efficient and well suited for condensed-phase applications in combination with ab initio molecular dynamics. The implementation is validated against experiment and established reference calculations for gas-phase water and methanol at the oxygen K-edge. Its applicability to realistic condensed-phase systems is then demonstrated for crystalline kaolinite at the oxygen K-edge, and for aqueous ammonia at the nitrogen K-edge, where representative configurations are sampled from ab initio molecular dynamics trajectories.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry",
    "University of Zurich"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Beliz Sertcan Gökmen",
      "orcid": "0000-0001-8973-2352"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Michael R. Coates",
      "orcid": "0000-0001-6908-5434"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Jürg Hutter",
      "orcid": "0000-0002-6887-8229"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Marcella Iannuzzi",
      "orcid": "0000-0001-9717-2527"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ctwhs77j2gkmp.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008311/v1",
  "fulltext_url": null,
  "id": "ctwhs77j2gkmp",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008311/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",
      "3108|X-ray Spectroscopy and Fluorescence Analysis"
    ]
  ],
  "openalex": "W7208769772",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008311/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-04",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/ctwhs77j2gkmp.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008311",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008311/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3108|X-ray Spectroscopy and Fluorescence Analysis",
      "subfield": "applied-instrumentation"
    }
  ],
  "title": "Linear-response TDDFT simulations of K-edge resonant inelastic X-ray scattering in extended systems",
  "title_text": "Linear-response TDDFT simulations of K-edge resonant inelastic X-ray scattering in extended systems",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/ctwhs77j2gkmp",
  "venue": "ChemRxiv",
  "versions": []
}