The energy landscape of magnetic materials

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{
  "id": "2151", 
  "updated": "2024-05-23T07:55:42.124637+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Louis", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "email": "louis.ponet@epfl.ch", 
        "familyname": "Ponet"
      }, 
      {
        "givennames": "Enrico", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "email": "enrico.dilucente@epfl.ch", 
        "familyname": "Di Lucente"
      }, 
      {
        "givennames": "Nicola", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "email": "nicola.marzari@epfl.ch", 
        "familyname": "Marzari"
      }
    ], 
    "title": "The energy landscape of magnetic materials", 
    "_oai": {
      "id": "oai:materialscloud.org:2151"
    }, 
    "keywords": [
      "high-throughput", 
      "density-functional theory", 
      "OpenModel", 
      "MARVEL"
    ], 
    "publication_date": "May 23, 2024, 09:55:42", 
    "_files": [
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        "key": "nio.tar.gz", 
        "description": "Compressed tarball, has NiO, Ni2O2, Ni4O4 as folders. Each folder contains a report and job_backups, the latter of which contains the input and output files created for each of the trial jobs.", 
        "checksum": "md5:71eb66763117f464b6fe96015772d6c8", 
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    ], 
    "references": [
      {
        "doi": "https://doi.org/10.21203/rs.3.rs-3358581/v1", 
        "citation": "L. Ponet, E. Di Lucente, N. Marzari, npj computational materials", 
        "type": "Preprint"
      }
    ], 
    "description": "Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to different magnetizations, ionic oxidation states, hybridizations, and inter-site magnetic couplings. The vast majority of these states can be fingerprinted through their projection on the atomic orbitals of the magnetic ions. We have devised an approach that provides an effective control over these occupation matrices, allowing us to systematically explore the landscape of the potential energy surface. We showcase the emergence of a complex zoology of self-consistent states; even more so when semi-local density-functional theory is augmented - and typically made more accurate - by Hubbard corrections. Such extensive explorations allow to robustly identify the ground state of magnetic systems, and to assess the accuracy (or not) of current functionals and approximations", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "2150", 
    "is_last": true, 
    "mcid": "2024.76", 
    "edited_by": 576, 
    "id": "2151", 
    "owner": 423, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:14-b3"
  }, 
  "revision": 8, 
  "created": "2024-04-22T10:27:42.184637+00:00"
}