Real-space finite-difference method for conductance calculations


Khomyakov, Petr A. and Brocks, Geert (2004) Real-space finite-difference method for conductance calculations. Physical review B: Condensed matter and materials physics, 70 (19). p. 195402. ISSN 1098-0121

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Abstract:We present a general method for calculating coherent electronic transport in quantum wires and tunnel junctions. It is based upon a real-space high-order finite-difference representation of the single particle Hamiltonian and wave functions. Landauer's formula is used to express the conductance as a scattering problem. Dividing space into a scattering region and left and right ideal electrode regions, this problem is solved by wave function matching in the boundary zones connecting these regions. The method is tested on a model tunnel junction and applied to sodium atomic wires. In particular, we show that using a high-order finite-difference approximation of the kinetic energy operator leads to a high accuracy at moderate computational costs.
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Copyright:© 2004 The American Physical Society
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Metis ID: 219073