Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

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{
  "revision": 2, 
  "id": "2115", 
  "created": "2024-03-19T12:43:49.051844+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:36-ww", 
    "status": "published", 
    "title": "Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states", 
    "mcid": "2024.47", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Bulk and polaron structures obtained with the various piecewise-linear functionals", 
        "key": "structures.zip", 
        "size": 17967, 
        "checksum": "md5:18a0dc253f102c1844313a6064db71b7"
      }, 
      {
        "description": "README", 
        "key": "README.dat", 
        "size": 472, 
        "checksum": "md5:be08f839591747e79ef81711778f2ab3"
      }
    ], 
    "owner": 143, 
    "_oai": {
      "id": "oai:materialscloud.org:2115"
    }, 
    "keywords": [
      "density-functional theory", 
      "polarons", 
      "piecewise linearity", 
      "\u03b3DFT", 
      "\u03bcDFT", 
      "self-interaction"
    ], 
    "conceptrecid": "2114", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1063/5.0197658", 
        "comment": "Paper in which the method is described", 
        "citation": "S. Falletta, A. Pasquarello, J. Appl. Phys. 135, (2024)"
      }
    ], 
    "publication_date": "Mar 19, 2024, 13:47:07", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2115", 
    "description": "Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the \u03b3DFT and the \u03bcDFT functionals, both of which are based on the addition of a weak local  potential to the semilocal Hamiltonian to enforce the piecewise-linearity condition. We show that the resulting polaron properties are in good agreement with reference hybrid functional calculations. This supports the use of semilocal functionals for calculating polaron properties.", 
    "version": 1, 
    "contributors": [
      {
        "email": "stefanofalletta@g.harvard.edu", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole 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'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-03-19T12:47:07.212899+00:00"
}