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@ARTICLE{Iwase:858691,
      author       = {Iwase, Shigeru and Futamura, Yasunori and Imakura, Akira
                      and Sakurai, Tetsuya and Tsukamoto, Shigeru and Ono, Tomoya},
      title        = {{C}ontour integral method for obtaining the self-energy
                      matrices of electrodes in electron transport calculations},
      journal      = {Physical review / B},
      volume       = {97},
      number       = {19},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2018-07536},
      pages        = {195449},
      year         = {2018},
      abstract     = {We propose an efficient computational method for evaluating
                      the self-energy matrices of electrodes to study ballistic
                      electron transport properties in nanoscale systems. To
                      reduce the high computational cost incurred in large
                      systems, a contour integral eigensolver based on the
                      Sakurai-Sugiura method combined with the shifted biconjugate
                      gradient method is developed to solve an exponential-type
                      eigenvalue problem for complex wave vectors. A remarkable
                      feature of the proposed algorithm is that the numerical
                      procedure is very similar to that of conventional band
                      structure calculations. We implement the developed method in
                      the framework of the real-space higher-order
                      finite-difference scheme with nonlocal pseudopotentials.
                      Numerical tests for a wide variety of materials validate the
                      robustness, accuracy, and efficiency of the proposed method.
                      As an illustration of the method, we present the electron
                      transport property of the freestanding silicene with the
                      line defect originating from the reversed buckled phases.},
      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:000433287800012},
      doi          = {10.1103/PhysRevB.97.195449},
      url          = {https://juser.fz-juelich.de/record/858691},
}