HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory


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{
  "revision": 7, 
  "metadata": {
    "publication_date": "Jun 13, 2022, 12:36:31", 
    "_oai": {
      "id": "oai:materialscloud.org:1382"
    }, 
    "license": "Creative Commons Attribution 4.0 International", 
    "description": "We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive supercells of the traditional linear-response approach; instead, unit cells are used with monochromatic perturbations that significantly reduce the computational cost of determining Hubbard parameters. HP is an open-source software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, HP is optimized to run on a variety of different platforms, from laptops to massively parallel architectures, using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI. The effectiveness of the code is showcased by computing Hubbard parameters self-consistently for the phospho-olivine LixMn0.5Fe0.5PO4 (x=0, 0.5, 1) and by highlighting the accuracy of predictions of the geometry and Li intercalation voltages.", 
    "contributors": [
      {
        "familyname": "Timrov", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "iurii.timrov@epfl.ch", 
        "givennames": "Iurii"
      }, 
      {
        "familyname": "Marzari", 
        "affiliations": [
          "Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland", 
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "nicola.marzari@epfl.ch", 
        "givennames": "Nicola"
      }, 
      {
        "familyname": "Cococcioni", 
        "affiliations": [
          "Department of Physics, University of Pavia, via Bassi 6, I-27100 Pavia, Italy"
        ], 
        "email": "matteo.cococcioni@unipv.it", 
        "givennames": "Matteo"
      }
    ], 
    "edited_by": 5, 
    "title": "HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory", 
    "conceptrecid": "1381", 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:v6-zd", 
    "mcid": "2022.77", 
    "_files": [
      {
        "size": 2351, 
        "key": "README.txt", 
        "checksum": "md5:1c4747b6804d4bab16e9206e5f147d34", 
        "description": "The README.txt file describes the content of \"Files.tar\""
      }, 
      {
        "size": 2409885, 
        "key": "Files.tar", 
        "checksum": "md5:6b4a5dacd7ac28d633998b7a36e1e43d", 
        "description": "Collection of all files which were used to produce the data of the paper: input files, output files, references to codes which were used, etc."
      }
    ], 
    "id": "1382", 
    "keywords": [
      "Hubbard parameters", 
      "linear-response theory", 
      "density-functional perturbation theory", 
      "self-interaction corrections", 
      "transition-metal compounds", 
      "Quantum ESPRESSO", 
      "open-source software", 
      "open science", 
      "CSCS", 
      "MARVEL/OSP"
    ], 
    "is_last": true, 
    "status": "published", 
    "references": [
      {
        "comment": "Preprint where the data is discussed", 
        "url": "https://arxiv.org/abs/2203.15684", 
        "type": "Preprint", 
        "citation": "Iurii Timrov, Nicola Marzari, Matteo Cococcioni, arXiv:2203.15684"
      }, 
      {
        "doi": "10.1016/j.cpc.2022.108455", 
        "url": "https://www.sciencedirect.com/science/article/pii/S0010465522001746?via%3Dihub", 
        "comment": "Paper in which the code is described", 
        "type": "Journal reference", 
        "citation": "Iurii Timrov, Nicola Marzari, Matteo Cococcioni, Comput. Phys. Commun. 279, 108455 (2022)."
      }
    ], 
    "version": 1, 
    "owner": 5
  }, 
  "id": "1382", 
  "created": "2022-06-10T12:52:34.302155+00:00", 
  "updated": "2022-07-07T17:08:30.149556+00:00"
}