Range-separated hybrid functionals for accurate prediction of band gaps of extended systems


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{
  "revision": 6, 
  "id": "1758", 
  "created": "2023-05-07T14:36:25.239429+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:vd-v4", 
    "status": "published", 
    "title": "Range-separated hybrid functionals for accurate prediction of band gaps of extended systems", 
    "mcid": "2023.87", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "input files for hybrid functional calculations in Quantum Espresso", 
        "key": "QE_input_files.zip", 
        "size": 30629, 
        "checksum": "md5:a654ab09a28a8316e7590853808dcf13"
      }
    ], 
    "owner": 656, 
    "_oai": {
      "id": "oai:materialscloud.org:1758"
    }, 
    "keywords": [
      "density-functional theory", 
      "hybrid functional", 
      "Quantum ESPRESSO"
    ], 
    "conceptrecid": "1757", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1038/s41524-023-01064-x", 
        "url": "https://www.nature.com/articles/s41524-023-01064-x", 
        "citation": "J.Yang, S. Falletta, A. Pasquarello, npj Computational Materials, 9 (1), 108 (2023)"
      }
    ], 
    "publication_date": "Jun 02, 2023, 09:27:53", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1758", 
    "description": "In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We observe that all the range-separated hybrid functionals that correctly describe the long-range dielectric screening significantly improve from standard hybrid functionals such as PBE0 and HSE06. Among this group, the choice of the short-range Fock exchange fraction and the screening length can further reduce the predicted error. We then propose a universal expression for the selection of the inverse screening parameter as a function of the short-range and long-range Fock exchange fractions, which results in a mean absolute error as small as 0.15 eV for band gap prediction.", 
    "version": 1, 
    "contributors": [
      {
        "email": "jing.yang@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Yang", 
        "givennames": "Jing"
      }, 
      {
        "email": "stefano.falletta@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Falletta", 
        "givennames": "Stefano"
      }, 
      {
        "email": "alfredo.pasquarello@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 656
  }, 
  "updated": "2023-10-30T09:01:41.561337+00:00"
}