Smart local orbitals for efficient calculations within density functional theory and beyond


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{
  "id": "717", 
  "updated": "2021-01-19T21:46:40.105257+00:00", 
  "metadata": {
    "description": "The record contains data to support our research findings regarding the development of a novel method for deriving localized basis sets in the projector augmented wave formalism, allowing to obtain a reduced basis set of atomic orbitals through the subdiagonalization of each atomic block of the Hamiltonian. The resulting local orbitals (LOs) inherit the information of the local crystal field. In the LO basis, it becomes apparent that the Hamiltonian is nearly block-diagonal, and we demonstrate that it is possible to keep only a subset of relevant LOs that provide an accurate description of the physics around the Fermi level. This reduces to some extent the redundancy of the original basis set, and at the same time, it allows one to perform post-processing of DFT calculations, ranging from the interpretation of electron transport to extracting effective tight-binding Hamiltonians, very efficiently and without sacrificing the accuracy of the results.", 
    "contributors": [
      {
        "email": "guido.gandus@empa.ch", 
        "givennames": "Guido", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Gandus"
      }, 
      {
        "email": "angelo.valli@gmail.com", 
        "givennames": "Angelo", 
        "affiliations": [
          "Institute for Theoretical Physics, TU Wien, A-1040 Vienna, Austria"
        ], 
        "familyname": "Valli"
      }, 
      {
        "email": "daniele.passerone@empa.ch", 
        "givennames": "Daniele", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Passerone"
      }, 
      {
        "email": "robert.stadler@tuwien.ac.at", 
        "givennames": "Robert", 
        "affiliations": [
          "Institute for Theoretical Physics, TU Wien, A-1040 Vienna, Austria"
        ], 
        "familyname": "Stadler"
      }
    ], 
    "title": "Smart local orbitals for efficient calculations within density functional theory and beyond", 
    "license_addendum": null, 
    "mcid": "2021.12", 
    "id": "717", 
    "is_last": true, 
    "_oai": {
      "id": "oai:materialscloud.org:717"
    }, 
    "publication_date": "Jan 19, 2021, 22:46:40", 
    "edited_by": 100, 
    "status": "published", 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "_files": [
      {
        "key": "ReadMe.yaml", 
        "size": 2909, 
        "description": "README file in yaml format describing the content of the record.", 
        "checksum": "md5:3d89716fd813bc4f2129c38ff288c601"
      }, 
      {
        "key": "data.tgz", 
        "size": 1792191, 
        "description": "Archive file containing all files", 
        "checksum": "md5:aa2b11cd2e69311caf0c06123d4b091a"
      }
    ], 
    "owner": 293, 
    "keywords": [
      "MARVEL/DD3", 
      "Transport", 
      "Minimal basis sets", 
      "Subdiagonalization"
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1063/5.0021821", 
        "citation": "G. Gandus, A. Valli, D. Passerone, R. Stadler, J. Chem. Phys. 153 (19), 194103 (2020).", 
        "comment": "Paper in which the method and results are described"
      }
    ], 
    "conceptrecid": "716", 
    "doi": "10.24435/materialscloud:33-h8"
  }, 
  "revision": 2, 
  "created": "2021-01-18T17:50:22.928061+00:00"
}