{
  "abstract": "We develop a first-principles many-body framework to describe photocarrier and phonon dynamics in semiconductors after ultrafast excitation. The method includes explicit ab initio light-matter coupling, collision integrals for carrier-carrier, carrier-phonon, and phonon-phonon scattering, time-dependent quasiparticle and phonon-frequency renormalizations, and light-induced coherent atomic motion. The equations of motion are solved in a maximally localized Wannier basis, ensuring gauge-consistent scattering integrals and allowing for dense momentum sampling, enabling direct comparison with pump-probe experiments. The framework is computationally efficient, scalable, and can be combined with constrained density-functional theory to study longer-time light-induced structural phase transitions. We demonstrate the method for MoS 2 and h-BN monolayers. In MoS 2 , it captures photoinduced renormalizations of electronic and lattice properties, ultrafast carrier relaxation, hot-phonon dynamics, and coherent atomic motion. Including carrier-carrier scattering is essential for realistic photocarrier equilibration, while neglecting phonon-phonon scattering yields incorrect long-time lattice thermalization and overestimates the A 1 g coherent-phonon damping time by a factor of two. In h-BN, we quantify photoinduced changes in the electronic, optical, and lattice responses in quasi-equilibrium, demonstrating a fluence-dependent enhancement of screening and melting of excitonic features.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Physics, University of Trento, Trento, Italy"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Stefano Mocatti",
      "orcid": "0009-0006-0865-8108"
    },
    {
      "affs": [
        0
      ],
      "name": "Giovanni Marini",
      "orcid": "0000-0003-2619-0925"
    },
    {
      "affs": [
        0
      ],
      "name": "Giulio Volpato",
      "orcid": "0009-0004-9428-918X"
    },
    {
      "affs": [
        0
      ],
      "name": "Pierluigi Cudazzo",
      "orcid": "0000-0001-8050-0571"
    },
    {
      "affs": [
        0
      ],
      "name": "Matteo Calandra",
      "orcid": "0000-0003-1505-2535"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/f2p0hgxwx7y23.bib",
  "cited_by": 12,
  "doi": "10.1038/s41524-026-02104-y",
  "fulltext_url": null,
  "id": "f2p0hgxwx7y23",
  "issns": [
    "2057-3960"
  ],
  "landing_url": "https://doi.org/10.1038/s41524-026-02104-y",
  "language": "en",
  "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",
      "2505|2D Materials and Applications"
    ]
  ],
  "openalex": "W7161421338",
  "pdf_url": "https://www.nature.com/articles/s41524-026-02104-y_reference.pdf",
  "pmcid": "PMC13437248",
  "pmid": "42558154",
  "published": "2026-05-17",
  "publisher": "Nature Portfolio",
  "ris": "https://research.draconitic.com/paper/f2p0hgxwx7y23.ris",
  "sources": [
    {
      "first_seen": "2026-11-08T13:20:56Z",
      "native_id": "W7161421338",
      "source": "openalex",
      "url": "https://doi.org/10.1038/s41524-026-02104-y"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|2D Materials and Applications",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Nonequilibrium photocarrier and phonon dynamics from first principles: a unified treatment of carrier-carrier, carrier-phonon, and phonon-phonon scattering",
  "title_text": "Nonequilibrium photocarrier and phonon dynamics from first principles: a unified treatment of carrier-carrier, carrier-phonon, and phonon-phonon scattering",
  "type": "peer-reviewed",
  "updated_at": "2026-11-09T13:21:22Z",
  "url": "https://research.draconitic.com/paper/f2p0hgxwx7y23",
  "venue": "npj Computational Materials",
  "versions": []
}