Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom


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{
  "created": "2023-02-17T12:09:20.433765+00:00", 
  "metadata": {
    "references": [
      {
        "citation": "Y. Schubert, N. Marzari, E. Linscott, arXiv:2212.05950 (2023)", 
        "url": "https://arxiv.org/abs/2212.05950", 
        "comment": "Preprint where the data is discussed", 
        "doi": "10.48550/arXiv.2212.05950", 
        "type": "Preprint"
      }
    ], 
    "mcid": "2023.29", 
    "id": "1655", 
    "is_last": false, 
    "title": "Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom", 
    "publication_date": "Feb 23, 2023, 14:44:08", 
    "edited_by": 576, 
    "_oai": {
      "id": "oai:materialscloud.org:1655"
    }, 
    "version": 2, 
    "description": "Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Kohn-Sham density-functional theory counterparts, as demonstrated in earlier works on benchmarks of molecules and bulk systems. This work is a complementary study where --- instead of comparing against real, many-electron systems --- we test Koopmans spectral functionals on Hooke's atom, a toy two-electron system that has analytical solutions for particular strengths of its harmonic confining potential. As these calculations clearly illustrate, Koopmans spectral functionals do an excellent job of describing Hooke's atom across a range of confining potential strengths. This work also provides broader insight into the features and capabilities of Koopmans spectral functionals more generally.", 
    "status": "published", 
    "license_addendum": null, 
    "keywords": [
      "Hooke's atom", 
      "Koopmans spectral functionals", 
      "Orbital-density dependent functionals", 
      "Electronic structure"
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "owner": 903, 
    "contributors": [
      {
        "affiliations": [
          "Department of Physics, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich, 8092 Zurich, Switzerland,", 
          "Now at: Department of Chemistry, University of Zurich, 8057 Zurich, Switzerland"
        ], 
        "familyname": "Schubert", 
        "email": "yannick.schubert@uzh.ch", 
        "givennames": "Yannick"
      }, 
      {
        "affiliations": [
          "Theory and Simulations of Materials (THEOS), \u00c9cole polytechnique f\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole polytechnique f\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }, 
      {
        "affiliations": [
          "Theory and Simulations of Materials (THEOS), \u00c9cole polytechnique f\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Linscott", 
        "email": "edward.linscott@epfl.ch", 
        "givennames": "Edward"
      }
    ], 
    "conceptrecid": "1582", 
    "doi": "10.24435/materialscloud:mc-xr", 
    "_files": [
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        "size": 45128328, 
        "key": "schubert_2023_mc_archieve.tar.gz.zip", 
        "description": "This repository contains input files, output files and scripts for reproducing the results of the article of the same name.", 
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  }, 
  "id": "1655", 
  "updated": "2023-03-17T11:23:25.336495+00:00", 
  "revision": 7
}