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

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Vogt, Jan-Robert</dc:creator>
  <dc:creator>Wilhelm, Jan</dc:creator>
  <dc:creator>Terraschke, Huayna</dc:creator>
  <dc:creator>Stock, Norbert</dc:creator>
  <dc:creator>Hehn, Anna-Sophia</dc:creator>
  <dc:date>2024-12-09</dc:date>
  <dc: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⁻¹ 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. 
The data in this record are supplementary data to the manuscript linked below.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2024.194</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:rd-wm</dc:identifier>
  <dc:identifier>mcid:2024.194</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2472</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Spin-orbit coupling</dc:subject>
  <dc:subject>Time-dependent density functional theory</dc:subject>
  <dc:subject>Metal-organic frameworks</dc:subject>
  <dc:title>Perturbative spin-orbit couplings for the simulation of extended framework materials</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>