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@ARTICLE{Klppelberg:186103,
      author       = {Klüppelberg, Daniel A. and Betzinger, Markus and Blügel,
                      Stefan},
      title        = {{A}tomic force calculations within the all-electron {FLAPW}
                      method: {T}reatment of core states and discontinuities at
                      the muffin-tin sphere boundary},
      journal      = {Physical review / B},
      volume       = {91},
      number       = {3},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2015-00191},
      pages        = {035105},
      year         = {2015},
      abstract     = {We analyze the accuracy of the atomic force within the
                      all-electron full-potential linearized augmented plane-wave
                      (FLAPW) method using the force formalism of Yu et al. [Phys.
                      Rev. B 43, 6411 (1991)]. A refinement of this formalism is
                      presented that explicitly takes into account the tail of
                      high-lying core states leaking out of the muffin-tin sphere
                      and considers the small discontinuities of LAPW wave
                      function, density, and potential at the muffin-tin sphere
                      boundaries. For MgO and EuTiO3 it is demonstrated that these
                      amendments substantially improve the acoustic sum rule and
                      the symmetry of the force constant matrix. Sum rule and
                      symmetry are realized with an accuracy of μHtr/aB.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$},
      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)16},
      UT           = {WOS:000347921600005},
      doi          = {10.1103/PhysRevB.91.035105},
      url          = {https://juser.fz-juelich.de/record/186103},
}