Benchmarking the GW100 dataset with the Yambo code by means of G₀W₀ approximation

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Benchmarking the GW100 dataset with the Yambo code by means of G\u2080W\u2080 approximation", 
    "keywords": [
      "Yambo code", 
      "Yambo", 
      "Godby-Need Plasmon Pole Approximation", 
      "G0W0", 
      "GW", 
      "GW100", 
      "AiiDA", 
      "high-throughput", 
      "aiida-yambo", 
      "first principles"
    ], 
    "description": "In this work we provide the results for IP and EA of all the 100 molecules of the set as computed within the Yambo code. In this way, we enlarge the GW100 benchmark considering the largely used Godby-Need Plasmon Pole Approximation (GNPPA), used in Yambo to describe the frequency dependence of the screening potential and not yet included in previous GW100 studies. Fully converged results on HOMO and LUMO are provided here for each molecule of the GW100 set, as extrapolated from Yambo calculations with different value of the involved parameters (plane wave cutoff for the microscopic dielectric matrix and empty state summations).", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "https://pubs.acs.org/doi/full/10.1021/acs.jctc.5b00453", 
        "type": "Journal reference", 
        "citation": "M. J. van Setten et al., \"GW100: Benchmarking G0W0 for Molecular Systems\", J. Chem. Theory Comput., 11, 12, 5665\u20135687 (2015)", 
        "comment": "First paper on the GW100 dataset study. Results of this paper are obtained with other many-body codes, to be compared with our results.", 
        "doi": "10.1021/acs.jctc.5b00453"
      }, 
      {
        "url": "https://gw100.wordpress.com", 
        "comment": "Website containing data about GW100 dataset as obtained within other many-body codes", 
        "citation": "GW100 website", 
        "type": "Website"
      }
    ], 
    "doi": "10.24435/materialscloud:ce-82", 
    "conceptrecid": "1577", 
    "publication_date": "Apr 03, 2023, 10:33:36", 
    "edited_by": 122, 
    "_oai": {
      "id": "oai:materialscloud.org:1578"
    }, 
    "contributors": [
      {
        "affiliations": [
          "FIM Department, University of Modena and Reggio Emilia, Via Campi 213/a, Modena, Italy", 
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ], 
        "email": "miki.bonacci@nano.cnr.it", 
        "familyname": "Bonacci", 
        "givennames": "Miki"
      }, 
      {
        "affiliations": [
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ], 
        "email": "nicola.spallanzani@nano.cnr.it", 
        "familyname": "Spallanzani", 
        "givennames": "Nicola"
      }, 
      {
        "affiliations": [
          "FIM Department, University of Modena and Reggio Emilia, Via Campi 213/a, Modena, Italy", 
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ], 
        "email": "elisa.molinari@unimore.it", 
        "familyname": "Molinari", 
        "givennames": "Elisa"
      }, 
      {
        "affiliations": [
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ], 
        "email": "daniele.varsano@nano.cnr.it", 
        "familyname": "Varsano", 
        "givennames": "Daniele"
      }, 
      {
        "affiliations": [
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ], 
        "email": "andrea.ferretti@nano.cnr.it", 
        "familyname": "Ferretti", 
        "givennames": "Andrea"
      }
    ], 
    "owner": 122, 
    "license_addendum": null, 
    "mcid": "2023.54", 
    "_files": [
      {
        "size": 32499356, 
        "checksum": "md5:b3d3af73eaddefa84fe02b86cac4f5aa", 
        "description": "Raw Yambo and quantumESPRESSO inputs and outputs", 
        "key": "raw_inputs_outputs.tar.gz"
      }, 
      {
        "size": 1599, 
        "checksum": "md5:aa074e75c2aa466e01c77cb98464e16d", 
        "description": "Information on this entry", 
        "key": "README.txt"
      }, 
      {
        "size": 2315, 
        "checksum": "md5:23988a21eafc031da6de5986560dbaa5", 
        "description": "Information on the GW100.aiida file", 
        "key": "README-AiiDA.txt"
      }, 
      {
        "size": 1789, 
        "checksum": "md5:981023cad85845e33460749489d67956", 
        "description": "Data on the extrapolated G0W0 HOMO", 
        "key": "G0W0@PBE_HOMO_Yambov5.0.0_NCPP_lin_extra_MC.json"
      }, 
      {
        "size": 1636, 
        "checksum": "md5:1bc8e2e6e9631a7f51c5355efc3d20d8", 
        "description": "Data on the extrapolated G0W0 LUMO", 
        "key": "G0W0@PBE_LUMO_Yambov5.0.0_NCPP_lin_extra_MC.json"
      }, 
      {
        "size": 4339, 
        "checksum": "md5:815a49df9021d0c4b11d25f5e25b58f9", 
        "description": "script to obtain extrapolations from the GW100.aiida database", 
        "key": "analyse_molecule.py"
      }, 
      {
        "size": 9092, 
        "checksum": "md5:8257a00705a3628822e14290d4285833", 
        "description": "structures in xsf format", 
        "key": "structures.tar.gz"
      }, 
      {
        "size": 9500343165, 
        "checksum": "md5:a510a10e8c5eca32cbb37a4ab9d310f6", 
        "description": "aiida database", 
        "key": "GW100.aiida"
      }
    ], 
    "id": "1578", 
    "status": "published"
  }, 
  "revision": 8, 
  "updated": "2023-04-04T08:36:55.324746+00:00", 
  "created": "2022-12-06T14:13:42.968377+00:00", 
  "id": "1578"
}