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@ARTICLE{Zeller:1027546,
      author       = {Zeller, Rudolf},
      title        = {{O}n the calculation of irregular solutions of the
                      {S}chrödinger equation for non-spherical potentials},
      journal      = {Frontiers in physics},
      volume       = {12},
      issn         = {2296-424X},
      address      = {Lausanne},
      publisher    = {Frontiers Media},
      reportid     = {FZJ-2024-03949},
      pages        = {},
      year         = {2024},
      abstract     = {The irregular solutions of the stationary Schrödinger
                      equation are important for the fundamental formal
                      development of scattering theory. They are also necessary
                      for the analytical properties of the Green function, which
                      in practice can speed up calculations enormously. Despite
                      these facts they are seldom considered in numerical
                      treatments. The reason for this is their divergent behavior
                      at the origin. This divergence demands high numerical
                      precision that is difficult to achieve, in particular, for
                      non-spherical potentials which lead to different divergence
                      rates in the coupled angular momentum channels. Based on an
                      unconventional treatment of boundary conditions, an
                      integral-equation method is developed, which is capable to
                      deal with this problem. The available precision is
                      illustrated by electron-density calculations for NiTi in its
                      monoclinic B19’ structure.},
      cin          = {PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001289006400001},
      doi          = {10.3389/fphy.2024.1393130},
      url          = {https://juser.fz-juelich.de/record/1027546},
}