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@ARTICLE{Winkelmann:888147,
      author       = {Winkelmann, Miriam and Di Napoli, Edoardo and Wortmann,
                      Daniel and Blügel, Stefan},
      title        = {{K}erker mixing scheme for self-consistent muffin-tin based
                      all-electron electronic structure calculations},
      journal      = {Physical review / B},
      volume       = {102},
      number       = {19},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2020-04721},
      pages        = {195138},
      year         = {2020},
      abstract     = {We propose a computationally efficient Kerker mixing scheme
                      for robust and rapidly converging self-consistent-field
                      calculations using all-electron first-principles electronic
                      structure methods based on the muffin-tin partitioning of
                      space. The mixing scheme is composed of the Kerker
                      preconditioner in combination with quasi-Newton methods. We
                      construct the Kerker preconditioner in the muffin-tin sphere
                      by determining the screened Coulomb potential in real space,
                      solving a modified Helmholtz equation by adopting Weinert's
                      pseudocharge method for calculating the Poisson equation for
                      periodic charge densities without shape approximation to the
                      solution of the modified Helmholtz equation. Implemented in
                      a full-potential linearized augmented plane-wave (FLAPW)
                      method, we found that the Kerker preconditioning scheme (i)
                      leads to a convergence to self-consistency that is
                      independent of system size, (ii) is extremely robust in the
                      choice of the mixing and preconditioning parameters, (iii)
                      scales linearly with system size in computational cost, and
                      (iv) conserves the total charge. We have related the
                      preconditioning parameter to the density of states of the
                      delocalized electrons at the Fermi energy and developed a
                      model to choose the preconditioning parameter either prior
                      to the calculation or on the fly. Our computationally
                      validated model supports the hypothesis that, in the absence
                      of Kerker preconditioning, the delocalized s and p electrons
                      of simple and transition metals are the primary cause for
                      the slowing of the convergence speed and that the stronger,
                      localized d and f electrons account for only a small
                      fraction of the charge sloshing problem. The presented
                      formulation of the Kerker preconditioning scheme establishes
                      an efficient methodology for the simulation of magnetic and
                      nonmagnetic metallic large-scale material systems by means
                      of muffin-tin-based all-electron methods.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC / JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$ /
                      I:(DE-Juel1)JSC-20090406},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) / 511 -
                      Computational Science and Mathematical Methods (POF3-511) /
                      Simulation and Data Laboratory Quantum Materials (SDLQM)
                      (SDLQM)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      G:(DE-HGF)POF3-511 / G:(DE-Juel1)SDLQM},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000591182700003},
      doi          = {10.1103/PhysRevB.102.195138},
      url          = {https://juser.fz-juelich.de/record/888147},
}