Perturbative spin-orbit couplings for the simulation of extended framework materials

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{
  "revision": 4, 
  "id": "2472", 
  "created": "2024-12-09T12:02:26.409759+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:rd-wm", 
    "status": "published", 
    "title": "Perturbative spin-orbit couplings for the simulation of extended framework materials", 
    "mcid": "2024.194", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Provided are input and corresponding output files for CP2K computations.", 
        "key": "data_SOC.tar", 
        "size": 1115187131, 
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        "key": "README.txt", 
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      }
    ], 
    "owner": 1493, 
    "_oai": {
      "id": "oai:materialscloud.org:2472"
    }, 
    "keywords": [
      "Spin-orbit coupling", 
      "Time-dependent density functional theory", 
      "Metal-organic frameworks"
    ], 
    "conceptrecid": "2471", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "doi": "10.26434/chemrxiv-2024-tqgnv", 
        "url": "https://chemrxiv.org/engage/chemrxiv/article-details/66b51a695101a2ffa89c19fe", 
        "comment": "Preprint in which the data is discussed.", 
        "citation": "J.-R. Vogt, J. Wilhelm, H. Terraschke, N. Stock, A.-S. Hehn, ChemRxiv, 2024, DOI: 10.26434/chemrxiv-2024-tqgnv."
      }
    ], 
    "publication_date": "Dec 09, 2024, 14:34:09", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2472", 
    "description": "A comprehensive description of photo-chemical processes in materials, comprising spin-forbidden processes such as intersystem crossing and phosphorescence, implies to take into account spin-orbit coupling. We present an efficient implementation of a perturbative spin-orbit coupling correction for the Tamm-Dancoff approximation of linear-response time-dependent density functional theory within a mixed Gaussian and plane waves framework relying on spin-orbit coupling corrected pseudopotentials. The implementation is validated for a benchmark set of small aromatic molecules, with mean errors in excitation energies and spin-orbit coupling matrix elements being in the range of 0.1 - 0.6 eV and 1.0 to 13.8 cm\u207b\u00b9 in comparison to density functional theory and density functional theory multi-reference configuration interaction reference results. Computational timings are given for a bismuth-containing metal-organic framework. \nThe data in this record are supplementary data to the manuscript linked below.", 
    "version": 1, 
    "contributors": [
      {
        "email": "vogt@pctc.uni-kiel.de", 
        "affiliations": [
          "Institute of Physical Chemistry, Christian-Albrechts-University Kiel, Max-Eyth-Strasse 1, 24118 Kiel, Germany"
        ], 
        "familyname": "Vogt", 
        "givennames": "Jan-Robert"
      }, 
      {
        "email": "Jan.Wilhelm@physik.uni-regensburg.de", 
        "affiliations": [
          "Institute of Theoretical Physics, University of Regensburg, 93053 Regensburg, Germany"
        ], 
        "familyname": "Wilhelm", 
        "givennames": "Jan"
      }, 
      {
        "email": "hterraschke@ac.uni-kiel.de", 
        "affiliations": [
          "Institute of Inorganic Chemistry, Christian-Albrechts-University Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany"
        ], 
        "familyname": "Terraschke", 
        "givennames": "Huayna"
      }, 
      {
        "email": "stock@ac.uni-kiel.de", 
        "affiliations": [
          "Institute of Inorganic Chemistry, Christian-Albrechts-University Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany"
        ], 
        "familyname": "Stock", 
        "givennames": "Norbert"
      }, 
      {
        "email": "hehn@pctc.uni-kiel.de", 
        "affiliations": [
          "Institute of Physical Chemistry, Christian-Albrechts-University Kiel, Max-Eyth-Strasse 1, 24118 Kiel, Germany"
        ], 
        "familyname": "Hehn", 
        "givennames": "Anna-Sophia"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-12-09T13:34:09.770990+00:00"
}