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@INPROCEEDINGS{Neukirchen:1014306,
      author       = {Neukirchen, Alexander and Gerhorst, Christian-Roman and
                      Michalicek, Gregor and Wortmann, Daniel and Bihlmayer,
                      Gustav and Blügel, Stefan},
      title        = {{C}alculation {O}f {P}honon {S}pectra {W}ith {T}he {FLAPW}
                      {M}ethod {U}sing {D}ensity {F}unctional {P}erturbation
                      {T}heory},
      reportid     = {FZJ-2023-03228},
      year         = {2023},
      abstract     = {Computing phonons applying density functional perturbation
                      theory (DFPT) within all-electron DFT methods is a
                      well-known challenge due to the displacement of muffin-tin
                      spheres and sphere-centered basis functions. In this talk,
                      we present our current results of the phonon dispersion
                      based on our implementation of the DFPT approach in the
                      FLEUR code [1] (www.flapw.de), an implementation of the
                      full-potential linearized augmented plane wave (FLAPW)
                      method. We highlight the good agreement of our preliminary
                      results with phonon dispersions obtained with the finite
                      displacement method for which the FLEUR code has been
                      combined with the phonopy tool
                      (www.phonopy.github.io/phonopy/). We discuss the numerical
                      challenges involved in calculating meV quantites on top of
                      large ground state energies typical for all-electron methods
                      and how we addressed them.},
      month         = {Mar},
      date          = {2023-03-27},
      organization  = {DPG-Frühjahrstagung der Sektion
                       Kondensierte Materie, Dresden
                       (Germany), 27 Mar 2023 - 31 Mar 2023},
      subtyp        = {Other},
      cin          = {IAS-1 / PGI-1},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)6},
      doi          = {10.34734/FZJ-2023-03228},
      url          = {https://juser.fz-juelich.de/record/1014306},
}