Automated high-throughput Wannierisation


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{
  "created": "2020-06-10T17:10:40.082064+00:00", 
  "metadata": {
    "publication_date": "Jun 21, 2020, 20:16:43", 
    "mcid": "2020.60", 
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    ], 
    "id": "425", 
    "title": "Automated high-throughput Wannierisation", 
    "is_last": true, 
    "description": "Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging simulations. At the same time, high-throughput (HT) computational materials design is an emergent field that promises to accelerate the reliable and cost-effective design and optimisation of new materials with target properties. The use of MLWFs in HT workflows has been hampered by the fact that generating MLWFs automatically and robustly without any user intervention and for arbitrary materials is, in general, very challenging. We address this problem directly by proposing a procedure for automatically generating MLWFs for HT frameworks. Our approach is based on the selected columns of the density matrix method (SCDM) and we present the details of its implementation in an AiiDA workflow. We apply our approach to a dataset of 200 bulk crystalline materials that span a wide structural and chemical space. We assess the quality of our MLWFs in terms of the accuracy of the band-structure interpolation that they provide as compared to the band-structure obtained via full first-principles calculations. We provide here an AiiDA export file with the full provenance of all simulations run in the project. Moreover, we provide a downloadable virtual machine that allows to reproduce the results of this paper and also to run new calculations for different materials, including all first-principles and atomistic simulations and the computational workflows.", 
    "keywords": [
      "MARVEL/OSP", 
      "Maximally localised Wannier functions", 
      "High throughput simulations", 
      "Automated Wannierisation", 
      "Band-structure interpolation", 
      "AiiDA workflow", 
      "SCDM"
    ], 
    "references": [
      {
        "comment": "Paper where the method and algorithms are discussed and presented", 
        "citation": "Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan R. Yates, Nicola Marzari, Arash A. Mostofi, npj Computational Materials 6, 66 (2020)", 
        "doi": "10.1038/s41524-020-0312-y", 
        "url": "", 
        "type": "Journal reference"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "version": 3, 
    "contributors": [
      {
        "familyname": "Vitale", 
        "affiliations": [
          "Cavendish Laboratory, Department of Physics, University of Cambridge, 19 JJ Thomson Avenue Cambridge UK and Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, UK"
        ], 
        "givennames": "Valerio"
      }, 
      {
        "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, Lausanne, Switzerland"
        ], 
        "givennames": "Giovanni", 
        "email": "giovanni.pizzi@epfl.ch"
      }, 
      {
        "familyname": "Marrazzo", 
        "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, Lausanne, Switzerland"
        ], 
        "givennames": "Antimo"
      }, 
      {
        "familyname": "Yates", 
        "affiliations": [
          "Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, UK"
        ], 
        "givennames": "Jonathan R."
      }, 
      {
        "familyname": "Marzari", 
        "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, Lausanne, Switzerland"
        ], 
        "givennames": "Nicola"
      }, 
      {
        "familyname": "Mostofi", 
        "affiliations": [
          "Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, UK"
        ], 
        "givennames": "Arash A."
      }
    ], 
    "owner": 24, 
    "edited_by": 98, 
    "conceptrecid": "186", 
    "status": "published", 
    "license_addendum": "Note that custom open-source licenses apply to the codes distributed in the virtual machine.", 
    "_oai": {
      "id": "oai:materialscloud.org:425"
    }, 
    "doi": "10.24435/materialscloud:dd-nz"
  }, 
  "updated": "2020-07-17T06:59:26.556187+00:00", 
  "id": "425", 
  "revision": 4
}