Self-interaction and transport of solvated electrons in molten salts

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{
  "revision": 6, 
  "id": "1861", 
  "created": "2023-08-11T20:27:24.237334+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:8f-d7", 
    "status": "published", 
    "title": "Self-interaction and transport of solvated electrons in molten salts", 
    "mcid": "2023.126", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Detailed description of the repository.", 
        "key": "README.md", 
        "size": 1447, 
        "checksum": "md5:5a362f688ecaf3c800c7fa75d5697e20"
      }, 
      {
        "description": "Jupyter notebook to reproduce the figures", 
        "key": "analysis.ipynb", 
        "size": 23084, 
        "checksum": "md5:fd6c9dc358121b917f2a7529b0a25a61"
      }, 
      {
        "description": "Matplotlib style used in the notebook", 
        "key": "AIP.mplstyle", 
        "size": 1227, 
        "checksum": "md5:a9cb2012d7addf1b24c96039d09e4049"
      }, 
      {
        "description": "Folder with the MD trajectories", 
        "key": "trajectories.zip", 
        "size": 75775541, 
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      {
        "description": "Folder with the charge fluxes", 
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      {
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      {
        "description": "Folder with CP2K inputs", 
        "key": "cp2k_inputs.zip", 
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    ], 
    "owner": 225, 
    "_oai": {
      "id": "oai:materialscloud.org:1861"
    }, 
    "keywords": [
      "transport", 
      "ionic transport", 
      "molten salts", 
      "topological materials", 
      "MaX", 
      "Marie Curie Fellowship"
    ], 
    "conceptrecid": "1860", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1063/5.0169474", 
        "url": "https://pubs.aip.org/aip/jcp/article/159/9/094116/2909883/Self-interaction-and-transport-of-solvated", 
        "comment": "", 
        "citation": "P. Pegolo, S. Baroni, F. Grasselli, J. Chem. Phys. 159, 094116 (2023)"
      }, 
      {
        "type": "Preprint", 
        "doi": "10.48550/arXiv.2305.10052", 
        "url": "https://arxiv.org/abs/2305.10052", 
        "comment": "Preprint where the data is discussed", 
        "citation": "P. Pegolo, S. Baroni, F. Grasselli, arXiv preprint arXiv:2305.10052 (2023)."
      }
    ], 
    "publication_date": "Aug 15, 2023, 10:35:25", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1861", 
    "description": "The dynamics of (few) electrons dissolved in an ionic fluid\u2014as when a small amount of metal is added to a solution while upholding its electronic insulation\u2014manifests interesting properties that can be ascribed to nontrivial topological features of particle transport (e.g., Thouless' pumps). In the adiabatic regime, the charge distribution and the dynamics of these dissolved electrons are uniquely determined by the nuclear configuration. Yet, their localization into effective potential wells and their diffusivity are dictated by how the self-interaction is modeled. In this article, we investigate the role of self-interaction in the description of localization and transport properties of dissolved electrons in non-stoichiometric molten salts. Although the account for the exact (Fock) exchange strongly localizes the dissolved electrons, decreasing their tunneling probability and diffusivity, we show that the dynamics of the ions and of the dissolved electrons are largely uncorrelated, irrespective of the degree to which the electron self-interaction is treated, and in accordance with topological arguments.\nThis record contains input and analysis scripts to reproduce the findings of this article.", 
    "version": 1, 
    "contributors": [
      {
        "email": "ppegolo@sissa.it", 
        "affiliations": [
          "SISSA\u2014Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy"
        ], 
        "familyname": "Pegolo", 
        "givennames": "Paolo"
      }, 
      {
        "email": "baroni@sissa.it", 
        "affiliations": [
          "SISSA\u2014Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy", 
          "CNR\u2014Istituto Officina dei Materiali, SISSA, 34136 Trieste, Italy"
        ], 
        "familyname": "Baroni", 
        "givennames": "Stefano"
      }, 
      {
        "email": "federico.grasselli@epfl.ch", 
        "affiliations": [
          "COSMO\u2014Laboratory of Computational Science and Modelling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Grasselli", 
        "givennames": "Federico"
      }
    ], 
    "edited_by": 225
  }, 
  "updated": "2024-03-18T14:54:54.285087+00:00"
}