Improved recursive Green's function formalism for quasi one-dimensional systems with realistic defects

DOI10.1016/J.JCP.2017.01.024MaRDI QIDQ1685276zbMATH OpenOpenAlexFDO

Authors Peng Zhang

Publication date 13 December 2017

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1705.02178

zbMATH Keywords

defectelectronic transportcarbon nanotube (CNT)recursive Green's function formalism (RGF)renormalization decimation algorithm (RDA)

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Many-body theory; quantum Hall effect (81V70)

Abstract: We derive an improved version of the recursive Green's function formalism (RGF), which is a standard tool in the quantum transport theory. We consider the case of disordered quasi one-dimensional materials where the disorder is applied in form of randomly distributed realistic defects, leading to partly periodic Hamiltonian matrices. The algorithm accelerates the common RGF in the recursive decimation scheme, using the iteration steps of the renormalization decimation algorithm. This leads to a smaller effective system, which is treated using the common forward iteration scheme. The computational complexity scales linearly with the number of defects, instead of linearly with the total system length for the conventional approach. We show that the scaling of the calculation time of the Green's function depends on the defect density of a random test system. Furthermore, we discuss the calculation time and the memory requirement of the whole transport formalism applied to defective carbon nanotubes.

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Cites work

• A fast algorithm for sparse matrix computations related to inversion
• A hybrid method for the parallel computation of Green's functions
• Methods of conjugate gradients for solving linear systems
• Nested Dissection of a Regular Finite Element Mesh
• Optimal block-tridiagonalization of matrices for coherent charge transport
• Quantum Transport: Atom to Transistor
• Recursive Green's function method for multi-terminal nanostructures

Cited in

(4)

• Quantum transport in graphene nanoribbon networks: complexity reduction by a network decimation algorithm
• Electron quantum transport in disordered graphene
• Recursive Green's function method for multi-terminal nanostructures
• Green's functions on a renormalized lattice: an improved method for the integer quantum Hall transition

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• transiesta

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