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.
|Number of pages||13|
|Journal||Physical review B: Condensed matter and materials physics|
|Publication status||Published - 2004|
Khomyakov, P., & Brocks, G. (2004). Real-space finite-difference method for conductance calculations. Physical review B: Condensed matter and materials physics, 70(19), -. . https://doi.org/10.1103/PhysRevB.70.195402