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@ARTICLE{Tsukamoto:828461,
      author       = {Tsukamoto, Shigeru and Ono, Tomoya and Hirose, Kikuji and
                      Blügel, Stefan},
      title        = {{S}elf-energy matrices for electron transport calculations
                      within the real-space finite-difference formalism},
      journal      = {Physical review / E},
      volume       = {95},
      number       = {3},
      issn         = {2470-0045},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2017-02420},
      pages        = {033309},
      year         = {2017},
      abstract     = {The self-energy term used in transport calculations, which
                      describes the coupling between electrode and transition
                      regions, is able to be evaluated only from a limited number
                      of the propagating and evanescent waves of a bulk electrode.
                      This obviously contributes toward the reduction of the
                      computational expenses in transport calculations. In this
                      paper, we present a mathematical formula for reducing the
                      computational expenses further without using any
                      approximation and without losing accuracy. So far, the
                      self-energy term has been handled as a matrix with the same
                      dimension as the Hamiltonian submatrix representing the
                      interaction between an electrode and a transition region. In
                      this work, through the singular-value decomposition of the
                      submatrix, the self-energy matrix is handled as a smaller
                      matrix, whose dimension is the rank number of the
                      Hamiltonian submatrix. This procedure is practical in the
                      case of using the pseudopotentials in a separable form, and
                      the computational expenses for determining the self-energy
                      matrix are reduced by $90\%$ when employing a code based on
                      the real-space finite-difference formalism and
                      projector-augmented wave method. In addition, this technique
                      is applicable to the transport calculations using atomic or
                      localized basis sets. Adopting the self-energy matrices
                      obtained from this procedure, we present the calculation of
                      the electron transport properties of C20 molecular
                      junctions. The application demonstrates that the electron
                      transmissions are sensitive to the orientation of the
                      molecule with respect to the electrode surface. In addition,
                      channel decomposition of the scattering wave functions
                      reveals that some unoccupied C20 molecular orbitals mainly
                      contribute to the electron conduction through the molecular
                      junction.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      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:000399271600010},
      doi          = {10.1103/PhysRevE.95.033309},
      url          = {https://juser.fz-juelich.de/record/828461},
}