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.
Item Type:	Article
Copyright:	© 2004 The American Physical Society
Faculty:	Science and Technology (TNW)
Research Group:	Computational Materials Science (CMS)
Link to this item:	http://purl.utwente.nl/publications/47987
Official URL:	http://dx.doi.org/10.1103/PhysRevB.70.195402
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