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Random nonequilibrium Green's function method for large-scale quantum transport simulation
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DOI：10.1103/PhysRevB.110.155430.png)
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We report a random nonequilibrium Green's function method (rNEGF) to tackle the challenge of large-scale quantum transport simulation. In this method, the rNEGF is represented with Ns s random superposition states of the source eigenmodes, significantly reducing the computational complexity of quantum transport properties. As a demonstration, we implement the rNEGF within the exact muffin-tin orbital-based density functional theory and calculate the electron transmission through large devices with Hamiltonian dimension up to 4 x 105 5 from first principles. It is found that a rather small Ns s (even Ns s = 1), in orders of magnitude smaller than the number of source eigenmodes, can present reliable transmission results with a relative standard deviation similar to 1%. Our calculations cover the challenging transport regimes of disorder scattering and resonant tunneling. The rNEGF method only bares the statistical error and presents an important self-averaging effect with respect to the crosssection size of the device, providing an effective stochastic quantum transport approach.
Keyword:
MUFFIN-TIN ORBITALS
NESTED DISSECTION
期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
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引用论文
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