Real space finite difference method for conductance calculations
摘要
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 (WFM) 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.
引用
@article{arxiv.cond-mat/0405151,
title = {Real space finite difference method for conductance calculations},
author = {Petr A. Khomyakov and Geert Brocks},
journal= {arXiv preprint arXiv:cond-mat/0405151},
year = {2007}
}
备注
13 pages, 10 figures