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@ARTICLE{Tsukamoto:16694,
      author       = {Tsukamoto, S. and Egami, Y. and Hirose, K. and Blügel, S.},
      title        = {{S}tabilized scattering wave-function calculations using
                      the {L}ippmann-{S}chwinger equation for long conductor
                      systems},
      journal      = {Physical review / B},
      volume       = {84},
      number       = {11},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-16694},
      pages        = {115443},
      year         = {2011},
      note         = {We are gratefully acknowledge Professor T. Ono of Osaka
                      University for a number of comments and suggestions. This
                      work is supported in part by the Strategic Japanese-German
                      Cooperative Program of the Japan Science and Technology
                      Agency and the German Research Foundation. Some of the
                      computations were carried out by the supercomputer JuRoPa at
                      Julich Supercomputing Centre, Forschungszentrum Julich.},
      abstract     = {We present an improvement of the Lippmann-Schwinger
                      equation method, which calculates electron-scattering wave
                      functions of a nanoscale conductor suspended between a pair
                      of electrodes. The improvement eliminates the numerical
                      collapse which frequently occurs while solving the
                      Lippmann-Schwinger equation for long conductor systems and
                      originates from evanescent wave components of the retarded
                      Green's function of the Lippmann-Schwinger equation. We
                      introduce regularization and ratio expression into the
                      Green's function matrix and discover that the resultant
                      Green's function does not suffer from the numerical collapse
                      without increasing computational cost. As a performance
                      test, we carry out electron transport calculations of Al
                      monoatomic linear chains with a length of up to 75.6 bohrs.
                      The numerical test demonstrates that the improved
                      Lippmann-Schwinger equation method is applicable to long
                      conductor systems with no numerical collapse and adequate
                      computational accuracy.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / PGI-1 / JARA-SIM / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      I:(DE-Juel1)VDB1045 / $I:(DE-82)080009_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000295163100011},
      doi          = {10.1103/PhysRevB.84.115443},
      url          = {https://juser.fz-juelich.de/record/16694},
}