Journal
JOURNAL OF COMPUTATIONAL PHYSICS
Volume 228, Issue 23, Pages 8548-8565Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2009.08.001
Keywords
Coherent quantum transport; Recursive Green's function algorithm; Block-tridiagonal matrices; Matrix reordering; Graph theory
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Numerical quantum transport calculations are commonly based on a tight-binding formulation. A wide class of quantum transport algorithms require the tight-binding Hamiltonian to be in the form of a block-tridiagonal matrix. Here, we develop a matrix reordering algorithm based on graph partitioning techniques that yields the optimal block-tridiagonal form for quantum transport. The reordered Hamiltonian can lead to significant performance gains in transport calculations, and allows to apply conventional two-terminal algorithms to arbitrarily complex geometries, including multi-terminal structures. The block-tridiagonalization algorithm can thus be the foundation for a generic quantum transport code, applicable to arbitrary tight-binding systems. We demonstrate the power of this approach by applying the block-tridiagonalization algorithm together with the recursive Green's function algorithm to various examples of mesoscopic transport in two-dimensional electron gases in semiconductors and graphene. (C) 2009 Elsevier Inc. All rights reserved.
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