% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@PHDTHESIS{Schlipf:22714,
      author       = {Schlipf, Martin},
      title        = {{H}eyd-{S}cuseria-{E}rnzerhof {S}creened-{E}xchange
                      {H}ybrid {F}unctional for {C}omplex {M}aterials:
                      {A}ll-{E}lectron {I}mplementation and {A}pplication},
      volume       = {58},
      school       = {RWTH Aachen},
      type         = {Dr. (Univ.)},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {PreJuSER-22714},
      isbn         = {978-3-89336-857-0},
      series       = {Schriften des Forschungszentrums Jülich.
                      Schlüsseltechnologien / Key Technologies},
      pages        = {XV, 170 S.},
      year         = {2012},
      note         = {Record converted from VDB: 12.11.2012; RWTH Aachen, Diss.,
                      2012},
      abstract     = {The design of suitable materials for application in future
                      devices requires a detailed understanding of their
                      electronic and structural properties. The $\textit{ab
                      initio}$ method density functional theory (DFT) has emerged
                      as the most commonly applied materials. The limits of the
                      predictive power of DFT are set by the availability of
                      precise approximations to the exchange-correlation
                      functional. In ths thesis, we developed a scheme to realize
                      screened nonlocal potentials within the full-potential
                      linearized augmented-plane-wave (FLAPW) method and applied
                      it, in particular, to the screened Heyd-Scuseria-Ernzerhof
                      (HSE) functional. Incorporating a certain fraction of
                      nonlocal exchange, hybrid functionals improve on the
                      conventional local functions by partly correcting for the
                      spurios self interaction. This self interaction is most
                      prominent in materials with localized states, so that we
                      expect an improved description of transition-metal and
                      rare-earth compounds. The strong localization of the
                      $\textit{d}$ and $\textit{f}$ electrons in these materials
                      complicates a description by pseudopotential methods, so
                      that they are particularly suited for the all-electron FLAPW
                      scheme. The nonlocal exchange is computationally very
                      demanding, hence, we discuss two apprximations to improve
                      the computationally very demanding, hence, we discuss two
                      approximations to improve the computation time of hybrid
                      functional calculations: a spacial restriction of the
                      nonlocal exchange and the employment of a
                      smaller$\textit{k}$-point mesh in the calculation of the
                      nonlocal exchange. We demonstrate that both schemes are
                      feasible for selected materials, but not in general for all
                      materials. [...]},
      cin          = {PGI-1 / IAS-1},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      typ          = {PUB:(DE-HGF)11 / PUB:(DE-HGF)3},
      url          = {https://juser.fz-juelich.de/record/22714},
}