This title appears in the Scientific Report :
2018
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.97.195449 in citations.
Please use the identifier: http://hdl.handle.net/2128/20981 in citations.
Contour integral method for obtaining the self-energy matrices of electrodes in electron transport calculations
Contour integral method for obtaining the self-energy matrices of electrodes in electron transport calculations
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 metho...
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Personal Name(s): | Iwase, Shigeru (Corresponding author) |
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Futamura, Yasunori / Imakura, Akira / Sakurai, Tetsuya / Tsukamoto, Shigeru / Ono, Tomoya | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 97 97 (2018 2018) 19 19, S. 195449 195449 |
Imprint: |
Woodbury, NY
Inst.
2018
|
DOI: |
10.1103/PhysRevB.97.195449 |
Document Type: |
Journal Article |
Research Program: |
Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/20981 in citations.
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. |