Efficient linear-scaling quantum transport calculations on graphics processing units and applications on electron transport in graphene

DOI10.1016/J.CPC.2013.08.009zbMATH Open1344.82043arXiv1307.0288OpenAlexW2028358635MaRDI QIDQ313841FDOQ313841

Authors: Zheyong Fan, Andreas Uppstu, Topi Siro, Ari Harju 

Publication date: 12 September 2016

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: We implement, optimize, and validate the linear-scaling Kubo-Greenwood quantum transport simulation on graphics processing units by examining resonant scattering in graphene. We consider two practical representations of the Kubo-Greenwood formula: a Green-Kubo formula based on the velocity auto-correlation and an Einstein formula based on the mean square displacement. The code is fully implemented on graphics processing units with a speedup factor of up to 16 (using double-precision) relative to our CPU implementation. We compare the kernel polynomial method and the Fourier transform method for the approximation of the Dirac delta function and conclude that the former is more efficient. In the ballistic regime, the Einstein formula can produce the correct quantized conductance of one-dimensional graphene nanoribbons except for an overshoot near the band edges. In the diffusive regime, the Green-Kubo and the Einstein formalisms are demonstrated to be equivalent. A comparison of the length-dependence of the conductance in the localization regime obtained by the Einstein formula with that obtained by the non-equilibrium Green's function method reveals the challenges in defining the length in the Kubo-Greenwood formalism at the strongly localized regime.

Full work available at URL: https://arxiv.org/abs/1307.0288

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zbMATH Keywords

grapheneCUDAquantum transportgraphics processing unitChebyshev polynomial expansionKubo-Greenwood formula

Mathematics Subject Classification ID

Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10) Transport processes in time-dependent statistical mechanics (82C70)

Cites Work

• Solution of the Schrödinger equation by a spectral method
• Computational implementation of the Kubo formula for the static conductance: application to two-dimensional quantum dots
• Numerical approaches to time evolution of complex quantum systems
• The kernel polynomial method
• The Boltzmann Equation in the Theory of Electrical Conduction in Metals
• Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations
• Electronic transport in graphene: quantum effects and role of local defects
• An OpenCL implementation for the solution of the time-dependent Schrödinger equation on GPUs and CPUs

Cited In (5)

• Quantum multidimensional color images similarity comparison
• Quantum transport in graphene nanoribbon networks: complexity reduction by a network decimation algorithm
• Linear scaling quantum transport methodologies
• Optimal block-tridiagonalization of matrices for coherent charge transport
• Electron-hole asymmetry in electrical conductivity of low-fluorinated graphene: numerical study

Uses Software

• CUDA
• KUBO

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