https://doi.org/10.1140/epjb/e2005-00260-x
Efficient linear scaling method for computing the Landauer-Büttiker conductance
1
CEA/DSM/DRFMC/SPSMS, 17 avenue des Martyrs, 38054
Grenoble, France
2
CEA/DRT/LETI, 17 avenue des Martyrs, 38054
Grenoble, France
Corresponding author: a stephan.roche@cea.fr
Received:
9
December
2004
Revised:
5
April
2005
Published online:
18
August
2005
We report on a novel order N algorithm, that allows efficient computation of the Landauer-Büttiker conductance formula in heterojunctions of any complexity. The method is based on the recursive construction of a bi-orthogonal basis, in which non-hermitian hamiltonian matrices are first tridiagonalized, and continued-fraction expansion further used to accurately compute off-diagonal Green's function matrix elements. The method, of broad range of applicability, is here validated on tight-binding hamiltonians for nanotube-based intramolecular junctions.
PACS: 73.63.Fg – Nanotubes / 71.15.-m – Methods of electronic structure calculations / 73.63.-b – Electronic transport in nanoscale materials and structures / 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005
