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@ARTICLE{Rssmann:910508,
      author       = {Rüssmann, Philipp and Ribas Sobreviela, Jordi and
                      Sallermann, Moritz and Hoffmann, Markus and Rhiem, Florian
                      and Blügel, Stefan},
      title        = {{T}he {A}ii{DA}-{S}pirit {P}lugin for {A}utomated
                      {S}pin-{D}ynamics {S}imulations and {M}ulti-{S}cale
                      {M}odeling {B}ased on {F}irst-{P}rinciples {C}alculations},
      journal      = {Frontiers in Materials},
      volume       = {9},
      issn         = {2296-8016},
      address      = {Lausanne},
      publisher    = {Frontiers Media},
      reportid     = {FZJ-2022-03891},
      pages        = {825043},
      year         = {2022},
      abstract     = {Landau-Lifshitz-Gilbert (LLG) spin-dynamics calculations
                      based on the extended Heisenberg Hamiltonian is an important
                      tool in computational materials science involving magnetic
                      materials. LLG simulations allow to bridge the gap from
                      expensive quantum mechanical calculations with small unit
                      cells to large supercells where the collective behavior of
                      millions of spins can be studied. In this work we present
                      the AiiDA-Spirit plugin that connects the spin-dynamics code
                      Spirit to the AiiDA framework. AiiDA provides a Python
                      interface that facilitates performing high-throughput
                      calculations while automatically augmenting the calculations
                      with metadata describing the data provenance between
                      calculations in a directed acyclic graph. The AiiDA-Spirit
                      interface thus provides an easy way for high-throughput
                      spin-dynamics calculations. The interface to the AiiDA
                      infrastructure furthermore has the advantage that input
                      parameters for the extended Heisenberg model can be
                      extracted from high-throughput first-principles calculations
                      including a proper treatment of the data provenance that
                      ensures reproducibility of the calculation results in
                      accordance to the FAIR principles. We describe the layout of
                      the AiiDA-Spirit plugin and demonstrate its capabilities
                      using selected examples for LLG spin-dynamics and Monte
                      Carlo calculations. Furthermore, the integration with
                      first-principles calculations through AiiDA is demonstrated
                      at the example of γ–Fe, where the complex spin-spiral
                      ground state is investigated.},
      cin          = {IAS-1 / PGI-1 / JARA-HPC / JARA-FIT / PGI-JCNS-TA},
      ddc          = {620},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080012_20140620$ / $I:(DE-82)080009_20140620$ /
                      I:(DE-Juel1)PGI-JCNS-TA-20110113},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000772502300001},
      doi          = {10.3389/fmats.2022.825043},
      url          = {https://juser.fz-juelich.de/record/910508},
}