{
  "abstract": "Hybrid functionals are routinely employed self-consistently within the generalized Kohn-Sham framework. The evaluation of the nonlocal Fock exchange operator makes hybrid functional calculations computationally expensive, in particular with plane-wave basis sets. Here, we investigate the advantages of non-self-consistent hybrid functional calculations, focusing on the evaluation of atomic forces. The analytical force terms that arise due to non-self-consistency are computed using density functional perturbation theory (DFPT), as implemented within the Quantum ESPRESSO distribution. A non-self-consistent hybrid force calculation thus consists of self-consistent DFPT calculations with a local or semi-local functional and a single evaluation of the Fock exchange operator. The overall computational cost is, thereby, reduced in general, especially for solids that require a dense Brillouin-zone sampling. Moreover, results for structural parameters are barely affected by self-consistency, and vibrational frequencies are typically agreeing within 0.5%, thus making non-self-consistent calculations an interesting alternative.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2608.14147",
  "author_total": 2,
  "authors": [
    {
      "name": "Damian Contant"
    },
    {
      "name": "Maria Hellgren"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/78wa0bz35423t.bib",
  "cited_by": 0,
  "doi": null,
  "fulltext_url": null,
  "id": "78wa0bz35423t",
  "issns": [],
  "landing_url": "https://hal.science/hal-05851399v1",
  "language": "en",
  "licence": "CC-BY-NC-SA-4.0",
  "licence_label": "CC BY-NC-SA 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-sa/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.phys"
    ],
    [
      "hal",
      "1.phys.cond"
    ],
    [
      "hal",
      "2.phys.cond.cm-ms"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://hal.science/hal-05851399/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-14",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/78wa0bz35423t.ris",
  "sources": [
    {
      "first_seen": "2026-11-04T12:20:53Z",
      "native_id": "hal-05851399",
      "source": "hal",
      "url": "https://hal.science/hal-05851399v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "hal:1.phys.cond",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Accurate and efficient calculation of atomic forces in solids with non-self-consistent hybrid functionals",
  "title_text": "Accurate and efficient calculation of atomic forces in solids with non-self-consistent hybrid functionals",
  "type": "preprint",
  "updated_at": "2026-11-06T12:20:44Z",
  "url": "https://research.draconitic.com/paper/78wa0bz35423t",
  "venue": "HAL",
  "versions": []
}