Optimal block-tridiagonalization of matrices for coherent charge transport
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Abstract: Numerical quantum transport calculations are commonly based on a tight-binding formulation. A wide class of quantum transport algorithms requires 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 arbitrary 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.
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Cited in
(5)- Improved recursive Green's function formalism for quasi one-dimensional systems with realistic defects
- An order \(N\) numerical method to efficiently calculate the transport properties of large systems: an algorithm optimized for sparse linear solvers
- Block tridiagonal matrix inversion and fast transmission calculations
- Recursive Green's function method for multi-terminal nanostructures
- A hybrid method for the parallel computation of Green's functions
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