Many-body self-interaction and polarons

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Many-body self-interaction and polarons", 
    "keywords": [
      "Polarons", 
      "density functional theory", 
      "self-interaction", 
      "one-body self-interaction", 
      "many-body self-interaction", 
      "electron screening", 
      "MgO", 
      "SiO2", 
      "BiVO4", 
      "polaron localization"
    ], 
    "description": "We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and one-body forms of self-interaction and (ii) an efficient semilocal scheme for charge localization. Our theoretical formulation establishes a quantitative connection between the many-body and one-body forms of self-interaction in terms of electron screening, thereby conferring superiority to the concept of many-body self-interaction. Our semilocal methodology involves the use of a weak localized potential and applies equally to electron and hole polarons. We find that polarons free from many-body self-interaction have formation energies that are robust with respect to the functional adopted.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "https://link.aps.org/doi/10.1103/PhysRevLett.129.126401", 
        "type": "Journal reference", 
        "citation": "S. Falletta, A. Pasquarello, Phys. Rev. Lett., 129, 126401 (2022)", 
        "comment": "Paper in which the method is described", 
        "doi": "10.1103/PhysRevLett.129.126401"
      }, 
      {
        "url": "https://link.aps.org/doi/10.1103/PhysRevB.106.125119", 
        "type": "Journal reference", 
        "citation": "S. Falletta, A. Pasquarello, Phys. Rev. B, 106, 125119 (2022)", 
        "comment": "Paper in which the method is described", 
        "doi": "10.1103/PhysRevB.106.125119"
      }
    ], 
    "doi": "10.24435/materialscloud:7p-gy", 
    "conceptrecid": "1458", 
    "publication_date": "Sep 16, 2022, 10:28:11", 
    "edited_by": 576, 
    "_oai": {
      "id": "oai:materialscloud.org:1459"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "stefano.falletta@epfl.ch", 
        "familyname": "Falletta", 
        "givennames": "Stefano"
      }, 
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "alfredo.pasquarello@epfl.ch", 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "owner": 143, 
    "license_addendum": null, 
    "mcid": "2022.115", 
    "_files": [
      {
        "size": 23625, 
        "checksum": "md5:107175c9860428f52ece7911f967ea26", 
        "description": "Atomic structures of the materials considered in this work", 
        "key": "structures.zip"
      }, 
      {
        "size": 811, 
        "checksum": "md5:efd91fd14f0d6f8cc7ca7b57ace03a37", 
        "description": "README file", 
        "key": "README.txt"
      }
    ], 
    "id": "1459", 
    "status": "published"
  }, 
  "revision": 4, 
  "updated": "2022-09-16T08:28:11.649553+00:00", 
  "created": "2022-08-27T07:01:44.871490+00:00", 
  "id": "1459"
}