First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme

We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is computationally demanding in the real-space method because the matr...

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Veröffentlicht in:	Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-11, Vol.86 (19), Article 195406
Hauptverfasser:	Ono, Tomoya, Egami, Yoshiyuki, Hirose, Kikuji
Format:	Artikel
Sprache:	eng
Schlagworte:	Computation Electrodes Finite difference method Green's functions Matching Mathematical analysis Symmetry Wave functions
Online-Zugang:	Volltext
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