Projectability disentanglement for accurate and automated electronic-structure Hamiltonians

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{
  "id": "1839", 
  "updated": "2023-11-04T18:04:39.426188+00:00", 
  "metadata": {
    "version": 2, 
    "contributors": [
      {
        "givennames": "Junfeng", 
        "affiliations": [
          "Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "email": "junfeng.qiao@epfl.ch", 
        "familyname": "Qiao"
      }, 
      {
        "givennames": "Giovanni", 
        "affiliations": [
          "Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland", 
          "Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Pizzi"
      }, 
      {
        "givennames": "Nicola", 
        "affiliations": [
          "Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland", 
          "Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Marzari"
      }
    ], 
    "title": "Projectability disentanglement for accurate and automated electronic-structure Hamiltonians", 
    "_oai": {
      "id": "oai:materialscloud.org:1839"
    }, 
    "keywords": [
      "Wannier functions", 
      "high-throughput", 
      "Wannierization", 
      "MARVEL", 
      "SNSF"
    ], 
    "publication_date": "Jul 27, 2023, 09:26:43", 
    "_files": [
      {
        "key": "README.md", 
        "description": "Descriptions of files", 
        "checksum": "md5:189b2613059d6d12c7edb965a4b58ae8", 
        "size": 6822
      }, 
      {
        "key": "PDWF_export_20230314.aiida", 
        "description": "AiiDA database containing all the calculations", 
        "checksum": "md5:2a5004c23ac7c9eb9ace5928da8ea289", 
        "size": 16306415917
      }, 
      {
        "key": "list_of_calculations_for_200_structures.txt", 
        "description": "List of AiiDA calculations for 200 structures", 
        "checksum": "md5:6b145f161fa17e5387326d89e8a68047", 
        "size": 44419
      }, 
      {
        "key": "list_of_calculations_for_test_structures.txt", 
        "description": "List of AiiDA calculations for 4 testing materials", 
        "checksum": "md5:ff3725d27e70965f83943f2fa5c5354b", 
        "size": 6517
      }, 
      {
        "key": "aiida_stashed_files-20230726.tar", 
        "description": "Tar file containing Wannier tight-binding models and shapes of Wannier functions", 
        "checksum": "md5:60e728034147d732873348e93bc1f6f1", 
        "size": 16941221461
      }, 
      {
        "key": "aiida_stashed_files.json", 
        "description": "JSON file containing path to Wannier tight-binding models and shapes of Wannier functions", 
        "checksum": "md5:5ede0240411f794bcc546f1fb05f8475", 
        "size": 257029
      }
    ], 
    "references": [
      {
        "doi": "10.1038/s41524-023-01146-w", 
        "citation": "J. Qiao, G. Pizzi, & N. Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians. npj Comput Mater 9, 208 (2023)", 
        "url": "https://www.nature.com/articles/s41524-023-01146-w", 
        "type": "Journal reference"
      }, 
      {
        "doi": "10.48550/arXiv.2303.07877", 
        "citation": "J. Qiao, G. Pizzi, N. Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, arXiv:2303.07877 (2023)", 
        "url": "https://arxiv.org/abs/2303.07877", 
        "type": "Preprint"
      }
    ], 
    "description": "Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can construct MLWFs that describe isolated band manifolds, e.g. for the valence bands of insulators, or entangled band manifolds, e.g. in metals or describing both the valence and the conduction manifolds in insulators. Obtaining MLWFs that describe a target manifold accurately and with the most compact representation often requires chemical intuition and trial and error, a challenging step even for experienced researchers and a roadblock for automated high-throughput calculations. Here, we present a very natural and powerful approach that provides automatically MLWFs spanning the occupied bands and their natural complement for the empty states, resulting in W\u00ceannier Hamiltonian models that provide a tight-binding picture of optimized atomic orbitals in crystals. Key to the success of the algorithm is the introduction of a projectability measure for each Bloch state onto atomic orbitals (here, chosen from the pseudopotential projectors) that determines if that state should be kept identically, discarded, or mixed into a disentangling algorithm. We showcase the accuracy of our method by comparing a reference test set of 200 materials against the selected-columns-of-the-density-matrix (SCDM) algorithm, and its reliability by Wannierizing 21 737 materials from the Materials Cloud.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "1645", 
    "is_last": true, 
    "mcid": "2023.117", 
    "edited_by": 938, 
    "id": "1839", 
    "owner": 938, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:x0-yf"
  }, 
  "revision": 8, 
  "created": "2023-07-26T10:16:56.609087+00:00"
}