.png){kind=icon}
.png){kind=icon}
Return
Random nonequilibrium Green's function method for large-scale quantum transport simulation
.png){kind=icon}
PRE
AI
DOI：10.1103/PhysRevB.110.155430.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
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.
Keywords:
MUFFIN-TIN ORBITALS
NESTED DISSECTION
Journal
IF:
3.7
Papers:
15.4W
Citations:
41.0W