{
  "abstract": "The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semiclassical approaches. In this Letter, we present a fully nonperturbative quantum methodology to compute thermal conductivity based on path integral Monte Carlo (PIMC) simulations combined with the Green-Kubo linear response theory. The method is applied to rare gas solids modeled by a Lennard-Jones potential, paradigmatic systems where quantum effects strongly affect both thermodynamic and transport properties. From PIMC simulations, we obtain the temperature-dependent phonon frequencies, lifetimes, and specific heat. From the imaginary time correlations of the energy current, we extract the thermal transport coefficients based on a physically motivated prior. We show that the experimentally observed increase of the thermal conductivity of argon and neon at low temperatures cannot be explained within a Peierls-Boltzmann framework using phonon linewidths at equilibrium. In contrast, a distinct transport lifetime emerges from the analysis of heat-current correlations. Our results demonstrate that quantum Monte Carlo methods provide a robust, nonperturbative framework to investigate heat transport in insulating solids, beyond the limits of classical molecular dynamics without relying on perturbative or semiclassical approximations.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2602.16405",
  "author_total": 4,
  "authors": [
    {
      "name": "Vladislav Efremkin"
    },
    {
      "name": "Stefano Mossa"
    },
    {
      "name": "Jean-Louis Barrat"
    },
    {
      "name": "Markus Holzmann"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/86kf79b0nxb0a.bib",
  "cited_by": 0,
  "doi": "10.1103/2f5l-scbv",
  "fulltext_url": null,
  "id": "86kf79b0nxb0a",
  "issns": [
    "0031-9007",
    "1079-7114"
  ],
  "landing_url": "https://hal.science/hal-05762349v1",
  "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",
      "2505|Thermal properties of materials"
    ]
  ],
  "openalex": "W7130618104",
  "pdf_url": "https://hal.science/hal-05762349/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-25",
  "publisher": "American Physical Society",
  "ris": "https://research.draconitic.com/paper/86kf79b0nxb0a.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:40Z",
      "native_id": "hal-05762349",
      "source": "hal",
      "url": "https://hal.science/hal-05762349v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Thermal properties of materials",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Nonperturbative Computation of Thermal Conductivity Based on Path Integral Monte Carlo Methods",
  "title_text": "Nonperturbative Computation of Thermal Conductivity Based on Path Integral Monte Carlo Methods",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:40Z",
  "url": "https://research.draconitic.com/paper/86kf79b0nxb0a",
  "venue": "Physical Review Letters",
  "versions": []
}