One-shot approach for enforcing piecewise linearity on hybrid functionals: application to band-gap predictions


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{
  "metadata": {
    "is_last": true, 
    "publication_date": "Mar 15, 2022, 10:57:17", 
    "edited_by": 656, 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
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    "keywords": [
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    "contributors": [
      {
        "givennames": "Jing", 
        "email": "jing.yang@epfl.ch", 
        "familyname": "Yang", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ]
      }, 
      {
        "givennames": "Stefano", 
        "email": "stefano.falletta@epfl.ch", 
        "familyname": "Falletta", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ]
      }, 
      {
        "givennames": "Alfredo", 
        "email": "alfredo.pasquarello@epfl.ch", 
        "familyname": "Pasquarello", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:9b-zz", 
    "title": "One-shot approach for enforcing piecewise linearity on hybrid functionals: application to band-gap predictions", 
    "id": "1287", 
    "description": "We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans\u2019 condition on localized electron states, which are achieved by inserting an optimized potential probe. Application of this scheme to a large set of materials yields band gaps with a mean error of 0.30 eV with respect to experiment. Next, we consider a perturbative one-shot approach in which the single- particle eigenvalues are calculated with the wave functions obtained at the semilocal level. In this way, the computational cost is reduced by \u223c85% without loss of accuracy. The scheme is found to be robust upon consideration of different defect species and functional forms.", 
    "owner": 656, 
    "_oai": {
      "id": "oai:materialscloud.org:1287"
    }, 
    "conceptrecid": "1286", 
    "references": [
      {
        "doi": "10.1021/acs.jpclett.2c00414", 
        "url": "https://pubs.acs.org/doi/full/10.1021/acs.jpclett.2c00414", 
        "citation": "J. Yang, S. Falletta, A. Pasquarello, Journal of Physical Chemistry Letters, 13, 3066\u20133071 (2022)", 
        "type": "Journal reference"
      }
    ]
  }, 
  "updated": "2022-03-30T15:26:34.035137+00:00", 
  "revision": 5, 
  "id": "1287", 
  "created": "2022-03-14T12:33:52.025219+00:00"
}