Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

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{
  "metadata": {
    "title": "Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows", 
    "references": [
      {
        "comment": "Preprint in preparation, in which the method and data are discussed, corresponds to \"Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows\", by M. Bonacci and the other authors of this Materials Cloud record.", 
        "type": "Preprint", 
        "citation": "M. Bonacci et al., \"Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows\""
      }
    ], 
    "_files": [
      {
        "description": "AiiDA database, ready to be imported, with the provenance of all calculations run in the project", 
        "key": "automatedMBPT.aiida", 
        "checksum": "md5:46ff4af8b31314eea5785bdcbd80a517", 
        "size": 498267823
      }, 
      {
        "description": "Raw Yambo and quantumESPRESSO inputs and outputs", 
        "key": "raw_input_output.tar.gz", 
        "checksum": "md5:0773a00e5a7e8f2a4594a3ddb396b6d0", 
        "size": 5722144
      }, 
      {
        "description": "Data on the converged G0W0 band gaps", 
        "key": "gaps.json", 
        "checksum": "md5:a0a0c6380c6ee53a598b962bf26dfc58", 
        "size": 1024
      }, 
      {
        "description": "Information on this entry", 
        "key": "README.txt", 
        "checksum": "md5:77eee39945ff643fe541746832f29573", 
        "size": 1696
      }, 
      {
        "description": "Informations on how to extract and inspect the automatedMBPT.aiida file", 
        "key": "README-AiiDA.txt", 
        "checksum": "md5:b019a0583e2387706de644e74b3fbfef", 
        "size": 2642
      }
    ], 
    "keywords": [
      "BIG-MAP", 
      "high-throughput", 
      "AiiDA", 
      "Yambo code", 
      "Automated many-body perturbation theory", 
      "GW", 
      "BSE", 
      "G0W0 Wannier interpolation", 
      "aiida-yambo", 
      "MaX", 
      "MARVEL", 
      "first principles"
    ], 
    "status": "published", 
    "mcid": "2022.161", 
    "publication_date": "Dec 02, 2022, 12:22:16", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "is_last": true, 
    "version": 1, 
    "doi": "10.24435/materialscloud:6w-qh", 
    "conceptrecid": "1558", 
    "edited_by": 122, 
    "_oai": {
      "id": "oai:materialscloud.org:1559"
    }, 
    "description": "The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations that are relevant to extend this approach beyond density functional theory (DFT), in order to automate many-body perturbation theory (MBPT) calculations. Notably, a novel algorithm pursuing the goal of an efficient and robust convergence procedure for GW and BSE simulations is provided, together with its implementation in a fully automated framework. This is accompanied by an automatic GW band interpolation scheme based on maximally-localized Wannier functions, aiming at a reduction of the computational burden of quasiparticle band structures while preserving high accuracy. The proposed developments are validated on a set of representative semiconductor and metallic systems.", 
    "owner": 122, 
    "contributors": [
      {
        "email": "miki.bonacci@nano.cnr.it", 
        "givennames": "Miki", 
        "familyname": "Bonacci", 
        "affiliations": [
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy", 
          "FIM Department, University of Modena and Reggio Emilia, Via Campi 213/a, Modena, Italy"
        ]
      }, 
      {
        "givennames": "Junfeng", 
        "familyname": "Qiao", 
        "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"
        ]
      }, 
      {
        "givennames": "Nicola", 
        "familyname": "Spallanzani", 
        "affiliations": [
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ]
      }, 
      {
        "givennames": "Antimo", 
        "familyname": "Marrazzo", 
        "affiliations": [
          "Dipartimento di Fisica, Universit\u00e0 di Trieste, I-34151 Trieste, Italy"
        ]
      }, 
      {
        "givennames": "Giovanni", 
        "familyname": "Pizzi", 
        "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", 
          "Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland"
        ]
      }, 
      {
        "givennames": "Elisa", 
        "familyname": "Molinari", 
        "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"
        ]
      }, 
      {
        "givennames": "Daniele", 
        "familyname": "Varsano", 
        "affiliations": [
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ]
      }, 
      {
        "givennames": "Andrea", 
        "familyname": "Ferretti", 
        "affiliations": [
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ]
      }, 
      {
        "givennames": "Deborah", 
        "familyname": "Prezzi", 
        "affiliations": [
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ]
      }
    ], 
    "id": "1559"
  }, 
  "revision": 6, 
  "created": "2022-12-02T10:09:00.804907+00:00", 
  "updated": "2022-12-02T11:27:44.816352+00:00", 
  "id": "1559"
}