Transport coefficients from equilibrium molecular dynamics

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{
  "metadata": {
    "edited_by": 576, 
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      {
        "comment": "Paper in which the method is described", 
        "type": "Journal reference", 
        "citation": "P. Pegolo, E. Drigo, F. Grasselli, S. Baroni, accepted at the Journal of Chemical Physics (2025)"
      }
    ], 
    "license_addendum": null, 
    "status": "published", 
    "is_last": true, 
    "contributors": [
      {
        "email": "paolo.pegolo@epfl.ch", 
        "givennames": "Paolo", 
        "familyname": "Pegolo", 
        "affiliations": [
          "COSMO\u2014Laboratory of Computational Science and Modelling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ]
      }, 
      {
        "email": "endrigo@sissa.it", 
        "givennames": "Enrico", 
        "familyname": "Drigo", 
        "affiliations": [
          "SISSA\u2014Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy"
        ]
      }, 
      {
        "email": "federico.grasselli@unimore.it", 
        "givennames": "Federico", 
        "familyname": "Grasselli", 
        "affiliations": [
          "Department of Physics, Informatics and Mathematics, Universit\u00e0 degli Studi di Modena e Reggio Emilia, 41125 Modena, Italy", 
          "CNR-Nano S3\u2014Istituto Nanoscienze, 41125 Modena, Italy"
        ]
      }, 
      {
        "email": "baroni@sissa.it", 
        "givennames": "Stefano", 
        "familyname": "Baroni", 
        "affiliations": [
          "SISSA\u2014Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy"
        ]
      }
    ], 
    "doi": "10.24435/materialscloud:hf-ar", 
    "conceptrecid": "2535", 
    "owner": 225, 
    "_oai": {
      "id": "oai:materialscloud.org:2536"
    }, 
    "version": 1, 
    "keywords": [
      "transport", 
      "molecular dynamics", 
      "solid-state electrolytes", 
      "thermoelectricity"
    ], 
    "description": "The determination of transport coefficients through the time-honoured Green-Kubo theory of linear response and equilibrium molecular dynamics requires significantly longer simulation times than those of equilibrium properties, while being further hindered by the lack of well-established data-analysis techniques to evaluate the statistical accuracy of the results. Leveraging recent advances in the spectral analysis of the current time series associated to molecular trajectories, we introduce a new method to estimate the full (diagonal as well as off-diagonal) Onsager matrix of transport coefficients from a single statistical model. This approach, based on the knowledge of the statistical distribution of the Onsager-matrix samples in the frequency domain, unifies the evaluation of diagonal (conductivities and viscosities) and off-diagonal (e.g., thermoelectric) transport coefficients within a comprehensive framework, significantly improving the reliability of transport coefficient estimation for materials ranging from molten salts to solid-state electrolytes. We validate the accuracy of this method against existing approaches using benchmark data on molten cesium fluoride and liquid water, and conclude our presentation with the computation of various transport coefficients of the Li\u2083PS\u2084 solid-state electrolyte.", 
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    ], 
    "publication_date": "Jan 23, 2025, 17:31:46", 
    "license": "Creative Commons Attribution 4.0 International", 
    "title": "Transport coefficients from equilibrium molecular dynamics", 
    "mcid": "2025.18", 
    "id": "2536"
  }, 
  "revision": 7, 
  "created": "2025-01-20T09:44:09.726317+00:00", 
  "id": "2536", 
  "updated": "2025-01-23T16:31:46.046788+00:00"
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