{
  "abstract": "We introduce an efficient first-principles framework for simulating angle-resolved photoemission spectroscopy (ARPES) based on the direct computation of photoelectron states as solutions of the Kohn-Sham equation with scattering boundary conditions. While the one-step theory of photoemission has a long and successful history, existing implementations are often tied to specialized electronic-structure formalisms. Our approach is formally equivalent to the Lippmann-Schwinger formulation, and it is directly compatible with standard plane-wave and real-space density functional theory codes, enabling seamless integration with advanced exchange-correlation functionals and modern electronic-structure workflows. By providing explicit photoelectron wave functions, the method allows for a transparent analysis of matrix-element effects, multiple scattering, and experimental geometry. We demonstrate the accuracy and predictive power of the framework through circular-dichroism ARPES simulations for monolayer graphene and bulk $2H$-WSe$_2$, achieving excellent agreement with experimental data over a wide photon-energy range. Our results establish a robust and accessible route toward quantitative ARPES modeling, opening the door to systematic studies of orbital textures, many-body effects, and nonequilibrium phenomena within widely used ab initio platforms.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "name": "Gian Parusa"
    },
    {
      "name": "Sotirios Fragkos"
    },
    {
      "name": "Samuel Beaulieu"
    },
    {
      "name": "Michael Schüler"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/et02p6c5yqase.bib",
  "cited_by": 1,
  "doi": "10.48550/arxiv.2601.12490",
  "fulltext_url": null,
  "id": "et02p6c5yqase",
  "issns": [],
  "landing_url": "https://hal.science/hal-05780785v1",
  "language": "en",
  "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": [
    [
      "hal",
      "0.phys"
    ],
    [
      "openalex",
      "2508|Electron and X-Ray Spectroscopy Techniques"
    ]
  ],
  "openalex": "W7125158864",
  "pdf_url": "https://hal.science/hal-05780785/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-11-05",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/et02p6c5yqase.ris",
  "sources": [
    {
      "first_seen": "2026-11-06T12:20:44Z",
      "native_id": "hal-05780785",
      "source": "hal",
      "url": "https://hal.science/hal-05780785v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2508|Electron and X-Ray Spectroscopy Techniques",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Accurate and efficient simulation of photoemission spectroscopy via Kohn-Sham scattering states",
  "title_text": "Accurate and efficient simulation of photoemission spectroscopy via Kohn-Sham scattering states",
  "type": "preprint",
  "updated_at": "2026-11-07T12:20:25Z",
  "url": "https://research.draconitic.com/paper/et02p6c5yqase",
  "venue": "HAL",
  "versions": []
}