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@PHDTHESIS{Michalicek:189707,
      author       = {Michalicek, Gregor},
      title        = {{E}xtending the precision and efficiency of theall-electron
                      full-potential linearized augmented plane-wave
                      density-functional theory method},
      volume       = {102},
      school       = {RWTH Aachen},
      type         = {Dr.},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2015-02742},
      isbn         = {978-3-95806-031-9},
      series       = {Schriften des Forschungszentrums Jülich. Reihe
                      Schlüsseltechnologien / Key Technologies},
      pages        = {195 S.},
      year         = {2015},
      note         = {RWTH Aachen, Diss., 2013},
      abstract     = {Density functional theory (DFT) is the most widely-used
                      first-principles theory for analyzing, describing and
                      predicting the properties of solids based on the fundamental
                      laws of quantum mechanics. The success of the theory is a
                      consequence of powerful approximations to the unknown
                      exchange and correlation energy of the interacting electrons
                      and of sophisticated electronic structure methods that
                      enable the computation of the density functional equations
                      on a computer. A widely used electronic structure method is
                      the full-potential linearized augmented plane-wave (FLAPW)
                      method, that is considered to be one of the most precise
                      methods of its kind and often referred to as a standard.
                      Challenged by the demand of treating chemically and
                      structurally increasingly more complex solids, in this
                      thesis this method is revisited and extended along two
                      different directions: (i) precision and (ii) efficiency. In
                      the full-potential linearized augmented plane-wave method
                      the space of a solidis partitioned into nearly touching
                      spheres, centered at each atom, and the remaining
                      interstitial region between the spheres. The Kohn-Sham
                      orbitals, which are used to construct the electron density,
                      the essential quantity in DFT, are expanded into a
                      linearized augmented plane-wave basis, which consists of
                      plane waves in the interstitial region and angular momentum
                      dependent radial functions in the spheres. In this thesis it
                      is shown that for certain types of materials, e.g.,
                      materials with very broad electron bands or large band gaps,
                      or materials that allow the usage of large space-filling
                      spheres, the variational freedom of the basis in the spheres
                      has to be extended in order to represent the Kohn-Sham
                      orbitals with high precision over a large energy spread. Two
                      kinds of additional radial functions confined to the
                      spheres, so-called local orbitals, are evaluated and found
                      to successfully eliminate this error. A new efficient basis
                      set is developed, named linearized augmented lattice-adapted
                      plane-wave ((LA)2PW) basis, that enables substantially
                      faster calculations at controlled precision. The basic idea
                      of this basis is to increase the efficiency of the
                      representation in the interstitial region by using linear
                      combinations of plane waves, instead of single plane waves,
                      adapted to the crystal lattice and potential of the solid.
                      The starting point for this development is an investigation
                      of the basis-set requirements and the changes of the basis
                      set throughout the iterative self-consistency loop inherent
                      to density functional theory. The results suggest the
                      construction of a basis that is given by eigenfunctions of
                      the first iteration. The precision and efficiency of this
                      basis from early eigenfunctions is evaluated on a test set
                      of materials with different properties and for a wide
                      spectrum of physical quantities.},
      keywords     = {Dissertation (GND)},
      cin          = {PGI-1 / IAS-1 / JARA-FIT},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)11 / PUB:(DE-HGF)3},
      url          = {https://juser.fz-juelich.de/record/189707},
}