Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

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{
  "revision": 9, 
  "metadata": {
    "version": 1, 
    "id": "635", 
    "title": "Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations", 
    "license": "Creative Commons Attribution 4.0 International", 
    "owner": 5, 
    "mcid": "2020.143", 
    "edited_by": 5, 
    "license_addendum": null, 
    "description": "The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach based on density-functional perturbation theory (DFPT) for the calculation of the on-site Hubbard U to also compute the inter-site Hubbard V. DFPT allows to reduce significantly computational costs, improve numerical accuracy, and fully automate the calculation of the Hubbard parameters by recasting the linear response of a localized perturbation into an array of monochromatic perturbations that can be calculated in the primitive cell. In addition, here we generalize the entire formalism from norm-conserving to ultrasoft and projector-augmented wave formulations, and to metallic ground states. After benchmarking DFPT against the conventional real-space Hubbard linear response in a supercell, we demonstrate the effectiveness of the present extended Hubbard formulation in determining the equilibrium crystal structure of Li\u2093MnPO\u2084 (x=0,1) and the subtle energetics of Li intercalation.", 
    "publication_date": "Nov 09, 2020, 12:21:02", 
    "doi": "10.24435/materialscloud:vp-wm", 
    "_files": [
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    ], 
    "contributors": [
      {
        "email": "iurii.timrov@epfl.ch", 
        "givennames": "Iurii", 
        "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 (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Timrov"
      }, 
      {
        "email": "nicola.marzari@epfl.ch", 
        "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 (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari"
      }, 
      {
        "email": "matteo.cococcioni@unipv.it", 
        "givennames": "Matteo", 
        "affiliations": [
          "Department of Physics, University of Pavia, via Bassi 6, I-27100 Pavia, Italy"
        ], 
        "familyname": "Cococcioni"
      }
    ], 
    "is_last": true, 
    "_oai": {
      "id": "oai:materialscloud.org:635"
    }, 
    "status": "published", 
    "conceptrecid": "634", 
    "keywords": [
      "Density-functional perturbation theory", 
      "Hubbard-corrected density-functional theory", 
      "extended Hubbard functionals", 
      "self-interaction corrections", 
      "Hubbard on-site U and inter-site V parameters", 
      "CSCS", 
      "MARVEL", 
      "ultrasoft pseudopotentials", 
      "projector-augmented wave method", 
      "Li-ion batteries", 
      "voltages", 
      "LiMnPO4", 
      "MnPO4", 
      "linear-response theory", 
      "monochromatic perturbations"
    ], 
    "references": [
      {
        "comment": "Paper in which the method is described", 
        "doi": "10.1103/PhysRevB.103.045141", 
        "citation": "I. Timrov, N. Marzari, M. Cococcioni, Phys. Rev. B 103, 045141 (2021).", 
        "type": "Journal reference", 
        "url": "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.045141"
      }, 
      {
        "comment": "Preprint where the method is described", 
        "url": "https://arxiv.org/abs/2011.03271", 
        "citation": "I. Timrov, N. Marzari, M. Cococcioni, \"Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations\", arXiv:2011.03271.", 
        "type": "Preprint"
      }
    ]
  }, 
  "created": "2020-11-08T15:12:02.686696+00:00", 
  "updated": "2021-02-01T10:26:14.527789+00:00", 
  "id": "635"
}