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@PHDTHESIS{Brder:891865,
      author       = {Bröder, Jens},
      title        = {{H}igh-throughput {A}ll-{E}lectron {D}ensity {F}unctional
                      {T}heory {S}imulations for a {D}ata-driven {C}hemical
                      {I}nterpretation of {X}-ray {P}hotoelectron {S}pectra},
      volume       = {229},
      school       = {RWTH Aachen},
      type         = {Dissertation},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2021-01785},
      isbn         = {978-3-95806-526-0},
      series       = {Schriften des Forschungszentrums Jülich. Reihe
                      Schlüsseltechnologien / Key Technologies},
      pages        = {viii, 169, XL S.},
      year         = {2021},
      note         = {Dissertation, RWTH Aachen, 2020},
      abstract     = {Enabling computer-driven materials design to find and
                      create materials with advanced propertiesfromthe enormous
                      haystack of material phase space is a worthy goal for
                      humanity. Most high-technologies, for example in the energy
                      or health sector, strongly depend on advanced tailored
                      materials. Since conventional research and screening of
                      materials is rather slow and expensive, being able to
                      determine material properties on the computer poses a
                      paradigm shift. For the calculation of properties for pure
                      materials on the nano scale ab initio methods based on the
                      theory of quantum mechanics are well established. Density
                      Functional Theory(DFT) is such a widely applied method from
                      first principles with high predictive power. To screen
                      through larger sets of atomic configurations physical
                      property calculation processes need to be robust and
                      automated. Automation is achieved through the deployment of
                      advanced frameworks which manage many workflows while
                      tracking the provenance of data and calculations. Through
                      workflows, which are essential property calculator
                      procedures, a high-level automation environment is
                      achievable and accumulated knowledge can be reused by
                      others. Workflows can be complex and include multiple
                      programs solving problems over several physical length
                      scales. In this work, the open source all-electron DFT
                      program FLEUR implementing the highly accurate
                      Full-potential Linearized Augmented Plane Wave (FLAPW)
                      method is connected and deployed through the open source
                      Automated Interactive Infrastructure and Database for
                      Computational Science (AiiDA) framework to achieve
                      automation. AiiDA is a Python framework which is capable of
                      provenance tracking millions of high-through put simulations
                      and their data. Basic and advanced workflows are implemented
                      in an open source Pythonpackage AiiDA-FLEUR, especially to
                      calculate properties for the chemical analysis of
                      X-rayphotoemission spectra. These workflows are applied on a
                      wide range of materials, in particular on most known
                      metallic binary compounds. The chemical-phase composition
                      and other material properties of a surface region can be
                      understood through the careful chemical analysis of
                      high-resolution X-ray photoemission spectra. The spectra
                      evaluation process is improved through the development of a
                      fittingmethod driven by data from ab initio simulations. For
                      complex multi-phase spectra this proposedevaluation process
                      is expected to have advantages over the widely applied
                      conventional methods. The spectra evaluation process is
                      successfully deployed on well-behaved spectra of materials
                      relevant for the inner wall (blanket and divertor)
                      plasma-facing components of a nuclear fusion reactor. In
                      particular, the binary beryllium systems Be-Ti, Be-Wand
                      Be-Ta are investigated. Furthermore, different approaches to
                      calculate spectral properties like chemical shifts and
                      binding energies are studied and benchmarked against the
                      experimental literature and data from the NIST X-ray
                      photoelectron spectroscopy database.},
      cin          = {PGI-1 / IAS-1 / JARA-FIT / JARA-HPC},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {521 - Quantum Materials (POF4-521)},
      pid          = {G:(DE-HGF)POF4-521},
      typ          = {PUB:(DE-HGF)3 / PUB:(DE-HGF)11},
      urn          = {urn:nbn:de:0001-2021052737},
      url          = {https://juser.fz-juelich.de/record/891865},
}