Koopmans spectral functionals: an open-source periodic-boundary implementation

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{
  "revision": 5, 
  "metadata": {
    "version": 2, 
    "id": "1422", 
    "title": "Koopmans spectral functionals: an open-source periodic-boundary implementation", 
    "license": "Creative Commons Attribution 4.0 International", 
    "owner": 53, 
    "mcid": "2022.98", 
    "edited_by": 53, 
    "license_addendum": null, 
    "description": "Koopmans' spectral  functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is achieved augmenting standard density functionals with simple but physically motivated orbital-density-dependent corrections. These corrections act on a set of localized orbitals that, in periodic systems, resembles maximally localized Wannier function. At variance with a direct supercell implementation, we discuss here i) the complex but efficient formalism required for a periodic-boundary code using explicit Brillouin zone sampling, and ii) the calculation of the screened Koopmans' corrections with density-functional perturbation theory. In addition to delivering improved scaling with system size, the present development makes the calculation of band structures with Koopmans functionals straightforward. The implementation in the Quantum ESPRESSO distribution and the application to prototypical insulating and semiconducting systems are presented and discussed.", 
    "publication_date": "Jul 22, 2022, 10:41:08", 
    "doi": "10.24435/materialscloud:b5-8r", 
    "_files": [
      {
        "size": 4163, 
        "description": "File with detailed informations about the archive dataset.tar.gz", 
        "checksum": "md5:f6c633ae20bfa00442d690b22a8258f9", 
        "key": "README.txt"
      }, 
      {
        "size": 233159022, 
        "description": "Archive with input/output files used to produce the figure and data presented in the manuscript (see README.txt for a complete description of the content of the archive)", 
        "checksum": "md5:4bdb15c831482c7bf50b6c79910fc687", 
        "key": "dataset.tar.gz"
      }
    ], 
    "contributors": [
      {
        "email": "nicola.colonna@psi.ch", 
        "givennames": "Nicola", 
        "affiliations": [
          "Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Colonna"
      }, 
      {
        "givennames": "Riccardo", 
        "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": "De Gennaro"
      }, 
      {
        "givennames": "Edward", 
        "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": "Linscott"
      }, 
      {
        "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"
      }
    ], 
    "is_last": true, 
    "_oai": {
      "id": "oai:materialscloud.org:1422"
    }, 
    "status": "published", 
    "conceptrecid": "736", 
    "keywords": [
      "Orbital-density dependent functionals", 
      "Koopmans spectral functionals", 
      "Electronic structure", 
      "MARVEL/OSP"
    ], 
    "references": [
      {
        "comment": "Preprint where the method is described and data is discussed", 
        "doi": "", 
        "citation": "N.Colonna, R. de Gennaro, E. Linscott, and N. Marzari, in preparation", 
        "type": "Preprint", 
        "url": "https://doi.org/10.48550/arXiv.2202.08155"
      }, 
      {
        "comment": "Paper where the method is presented and the data is discussed", 
        "doi": "10.1021/acs.jctc.2c00161", 
        "citation": "N. Colonna, R. De Gennaro, E. Linscott, N. Marzari, JCTC 18, 5435 (2022)", 
        "type": "Journal reference", 
        "url": "https://doi.org/10.1021/acs.jctc.2c00161"
      }
    ]
  }, 
  "created": "2022-07-22T08:23:20.074916+00:00", 
  "updated": "2022-10-25T10:15:58.996667+00:00", 
  "id": "1422"
}