Predicting electronic screening for fast Koopmans spectral functional calculations

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{
  "revision": 8, 
  "id": "2217", 
  "created": "2024-06-14T09:10:58.874672+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:4s-xf", 
    "status": "published", 
    "title": "Predicting electronic screening for fast Koopmans spectral functional calculations", 
    "mcid": "2024.94", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Tarball of the data. See README.md for a description of the contents and file format", 
        "key": "materials_cloud_schubert_2024.tar.gz", 
        "size": 217174448, 
        "checksum": "md5:edb36fc346f7ecbb996fdf57908982bd"
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      {
        "description": "Description of the contents of the record", 
        "key": "README.md", 
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        "checksum": "md5:bc42c5d31374341c3946e222458252a4"
      }
    ], 
    "owner": 102, 
    "_oai": {
      "id": "oai:materialscloud.org:2217"
    }, 
    "keywords": [
      "Koopmans spectral functionals", 
      "machine learning", 
      "electronic structure", 
      "orbital-density dependent functionals", 
      "MARVEL/P4", 
      "SNSF"
    ], 
    "conceptrecid": "2216", 
    "is_last": false, 
    "references": [
      {
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2406.15205", 
        "comment": "Preprint where the data is discussed", 
        "citation": "Y. Schubert, S. Luber, N. Marzari, E. Linscott, arXiv 2406.15205  (2024)"
      }
    ], 
    "publication_date": "Jun 24, 2024, 16:40:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2217", 
    "description": "Koopmans spectral functionals represent a powerful extension of Kohn-Sham density-functional theory (DFT), enabling accurate predictions of spectral properties with state-of-the-art accuracy. The success of these functionals relies on capturing the effects of electronic screening through scalar, orbital-dependent parameters. These parameters have to be computed for every calculation, making Koopmans spectral functionals more expensive than their DFT counterparts. In a manuscript of the same title, we present a machine-learning model that \u2014 with minimal training \u2014 can predict these screening parameters directly from orbital densities calculated at the DFT level. We show on two prototypical use cases that using the screening parameters predicted by this model, instead of those calculated from linear response, leads to orbital energies that differ by less than 20 meV on average. Since this approach dramatically reduces run-times with minimal loss of accuracy, it will enable the application of Koopmans spectral functionals to classes of problems that previously would have been prohibitively expensive, such as the prediction of temperature-dependent spectral properties.\nThis archive contains the data supporting the manuscript of the same title.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Department of Chemistry, University of Zurich, 8057 Zurich, Switzerland"
        ], 
        "familyname": "Schubert", 
        "givennames": "Yannick"
      }, 
      {
        "affiliations": [
          "Department of Chemistry, University of Zurich, 8057 Zurich, Switzerland"
        ], 
        "familyname": "Luber", 
        "givennames": "Sandra"
      }, 
      {
        "affiliations": [
          "Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland", 
          "Laboratory for Materials Simulations (LMS), Paul Scherrer Institute, 5352 Villigen, Switzerland"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }, 
      {
        "email": "edward.linscott@psi.ch", 
        "affiliations": [
          "Laboratory for Materials Simulations (LMS), Paul Scherrer Institute, 5352 Villigen, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute, 5352 Villigen, Switzerland"
        ], 
        "familyname": "Linscott", 
        "givennames": "Edward"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-11-14T14:27:10.614167+00:00"
}