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@ARTICLE{Tsukamoto:154950,
      author       = {Tsukamoto, Shigeru and Hirose, Kikuji and Blügel, Stefan},
      title        = {{R}eal-space finite-difference calculation method of
                      generalized {B}loch wave functions and complex band
                      structures with reduced computational cost},
      journal      = {Physical review / E},
      volume       = {90},
      number       = {1},
      issn         = {1539-3755},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-04160},
      pages        = {013306},
      year         = {2014},
      abstract     = {Generalized Bloch wave functions of bulk structures, which
                      are composed of not only propagating waves but also decaying
                      and growing evanescent waves, are known to be essential for
                      defining the open boundary conditions in the calculations of
                      the electronic surface states and scattering wave functions
                      of surface and junction structures. Electronic complex band
                      structures being derived from the generalized Bloch wave
                      functions are also essential for studying bound states of
                      the surface and junction structures, which do not appear in
                      conventional band structures. We present a novel calculation
                      method to obtain the generalized Bloch wave functions of
                      periodic bulk structures by solving a generalized eigenvalue
                      problem, whose dimension is drastically reduced in
                      comparison with the conventional generalized eigenvalue
                      problem derived by Fujimoto and Hirose [Phys. Rev. B 67,
                      195315 (2003)]. The generalized eigenvalue problem derived
                      in this work is even mathematically equivalent to the
                      conventional one, and, thus, we reduce computational cost
                      for solving the eigenvalue problem considerably without any
                      approximation and losing the strictness of the formulations.
                      To exhibit the performance of the present method, we
                      demonstrate practical calculations of electronic complex
                      band structures and electron transport properties of Al and
                      Cu nanoscale systems. Moreover, employing atom-structured
                      electrodes and jellium-approximated ones for both of the Al
                      and Si monatomic chains, we investigate how much the
                      electron transport properties are unphysically affected by
                      the jellium parts.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000339565200010},
      doi          = {10.1103/PhysRevE.90.013306},
      url          = {https://juser.fz-juelich.de/record/154950},
}