Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

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{
  "id": "296", 
  "updated": "2020-01-09T00:00:00+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Nicola", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "email": "nicola.colonna@psi.ch", 
        "familyname": "Colonna"
      }, 
      {
        "givennames": "Ngoc Linh", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Nguyen"
      }, 
      {
        "givennames": "Andrea", 
        "affiliations": [
          "Centro S3, CNR-Istituto Nanoscienze, 41125 Modena, Italy"
        ], 
        "familyname": "Ferretti"
      }, 
      {
        "givennames": "Nicola", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari"
      }
    ], 
    "title": "Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set", 
    "_oai": {
      "id": "oai:materialscloud.org:296"
    }, 
    "keywords": [
      "SNSF", 
      "MARVEL", 
      "EPFL", 
      "Koopmans-compliant functionals", 
      "GW100", 
      "orbital density dependent functional", 
      "self-interaction correction"
    ], 
    "publication_date": "Jan 09, 2020, 00:00:00", 
    "_files": [
      {
        "key": "readme.txt", 
        "description": "Description of the files and data inside dataset_for_JCTC-15-1905-2019.tar.gz file ", 
        "checksum": "md5:03fc5c9ca9d279c5c13c244d3f3101f3", 
        "size": 989
      }, 
      {
        "key": "dataset_for_JCTC-15-1905-2019.tar.gz", 
        "description": "The raw data of the Ionization potentials for the entire set of molecules and the  input and output files of all the theoretical calculations are included in the .tar.gz file.", 
        "checksum": "md5:5d31644e23ccd58649175f2a5f5b70e1", 
        "size": 59471750
      }
    ], 
    "references": [
      {
        "comment": "Paper where the data is discussed.", 
        "doi": "10.1021/acs.jctc.8b00976", 
        "citation": "N. Colonna, N. L. Nguyen, A. Ferretti, and N. Marzari, J. Chem. Theory Comput. 13, 1905 (2019)", 
        "url": "https://pubs.acs.org/doi/10.1021/acs.jctc.8b00976", 
        "type": "Journal reference"
      }, 
      {
        "comment": "Preprint of the paper where the data is discussed", 
        "doi": "", 
        "citation": "N. Colonna, N. L. Nguyen, A. Ferretti, and N. Marzari, arXiv:1810.02111", 
        "url": "https://arxiv.org/abs/1810.02111", 
        "type": "Preprint"
      }
    ], 
    "description": "Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We analyze the performance of different KC functionals on a large and standardized set of 100 molecules, the GW100 test set, comparing vertical ionization potentials (taken as opposite of the orbital energies) to those obtained from accurate quantum chemistry methods, and to experimental results. We find excellent agreement, with a mean absolute error of 0.20 eV for the KIPZ functional on the first ionization potential, which is state-of-the-art for both density functional theory (DFT)-based calculations and many-body perturbation theory. We highlight similarities and differences between KC functionals and other electronic-structure approaches, such as dielectric-dependent hybrid functionals and Green\u2019s function methods, both from a theoretical and from a practical point of view, arguing that KC potentials can be considered as local and orbital-dependent approximations to the electronic self-energy, already including approximate vertex corrections.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "295", 
    "is_last": true, 
    "mcid": "2020.0004/v1", 
    "edited_by": 98, 
    "id": "296", 
    "owner": 53, 
    "license_addendum": "", 
    "doi": "10.24435/materialscloud:2020.0004/v1"
  }, 
  "revision": 1, 
  "created": "2020-05-12T13:53:37.366334+00:00"
}