Orbital-resolved DFT+U for molecules and solids

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{
  "id": "2131", 
  "updated": "2024-04-08T12:35:48.743716+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Eric", 
        "affiliations": [
          "Faculty of Production Engineering, Bremen Center for Computational Materials Science and MAPEX Center for Materials and Processes, Hybrid Materials Interfaces Group, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany"
        ], 
        "email": "emacke@uni-bremen.de", 
        "familyname": "Macke"
      }, 
      {
        "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, CH-1015 Lausanne, Switzerland", 
          "Present address: Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland"
        ], 
        "email": "iurii.timrov@psi.ch", 
        "familyname": "Timrov"
      }, 
      {
        "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", 
          "University of Bremen Excellence Chair, Bremen Center for Computational Materials Science, University of Bremen, Bibliothekstra\u00dfe 1, 28359 Bremen, Germany"
        ], 
        "email": "nicola.marzari@epfl.ch", 
        "familyname": "Marzari"
      }, 
      {
        "givennames": "Lucio", 
        "affiliations": [
          "Faculty of Production Engineering, Bremen Center for Computational Materials Science and MAPEX Center for Materials and Processes, Hybrid Materials Interfaces Group, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany"
        ], 
        "email": "colombi@hmi.uni-bremen.de", 
        "familyname": "Colombi Ciacchi"
      }
    ], 
    "title": "Orbital-resolved DFT+U for molecules and solids", 
    "_oai": {
      "id": "oai:materialscloud.org:2131"
    }, 
    "keywords": [
      "DFT+U", 
      "Hubbard", 
      "orbital-resolved", 
      "DFT+U+V", 
      "Quantum ESPRESSO", 
      "LR-cDFT", 
      "cDFT", 
      "DFT", 
      "linear response", 
      "constrained DFT", 
      "MARVEL"
    ], 
    "publication_date": "Apr 08, 2024, 14:35:48", 
    "_files": [
      {
        "key": "arxiv_2312.13580_RAWDATA.zip", 
        "description": "Quantum ESPRESSO input and output files used to generate the results of the study.", 
        "checksum": "md5:fcdfc1abf15fa0923695a900e5724a23", 
        "size": 82984114
      }, 
      {
        "key": "README.txt", 
        "description": "README file explaining the data structure and also providing a brief introduction to practical evaluations of orbital-resolved Hubbard U parameters.", 
        "checksum": "md5:aca2d46d1613725f7cc067867bf017f7", 
        "size": 12587
      }
    ], 
    "references": [
      {
        "comment": "Preprint where the orbital-resolved Hubbard U method (including the evaluation of U parameters via LR-cDFT) is explained.", 
        "doi": "10.48550/arXiv.2312.13580", 
        "citation": "E. Macke, I. Timrov, N. Marzari, L. Colombi Ciacchi, arXiv:2312.13580 [cond-mat.mtrl-sci] (2023)", 
        "url": "https://doi.org/10.48550/arXiv.2312.13580", 
        "type": "Preprint"
      }
    ], 
    "description": "We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particularly for compounds characterized by both localized and hybridized states in the Hubbard manifold. The numerical values of all Hubbard parameters are readily obtained from linear-response calculations. The relevance of this more refined approach is showcased by its application to bulk solids pyrite (FeS\u2082) and pyrolusite (\u03b2-MnO\u2082), as well as to six Fe(II) molecular complexes. Our findings indicate that a careful definition of Hubbard manifolds is indispensable for extending the applicability of DFT+U beyond its current boundaries. The present orbital-resolved scheme aims to provide a computationally undemanding yet accurate tool for electronic structure calculations of charge-transfer insulators, transition-metal (TM) complexes and other compounds displaying significant orbital hybridization.\nThis dataset contains all Quantum ESPRESSO input and output files as well as all pseudopotentials that were used to generate the results of this study. Moreover, an ``EXAMPLES'' folder provides guidance on how to apply the LR-cDFT approach to evaluate orbital-resolved DFT+U parameters in practise.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "2130", 
    "is_last": true, 
    "mcid": "2024.53", 
    "edited_by": 576, 
    "id": "2131", 
    "owner": 329, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:tw-b5"
  }, 
  "revision": 4, 
  "created": "2024-04-03T09:52:48.744712+00:00"
}