Application of the R-matrix method in quantum transport simulations

Abstract

The R-matrix method based on a continuous model is generalized as to become applicable to the atomistic transport simulations with a tight-binding device Hamiltonian. The device elements are introduced as arbitrary atomic clusters in the device area and freedom in the device fragmentation can be used to reduce computations. In the ballistic regime, the best computer performance is achieved by taking individual atoms as the device elements. Non-equilibrium current carrying electronic states are constructed by the forward-backward R-matrix propagation scheme which does not require large computer operations and mass storage. The method is applied to quantum transport in p-Si nanowire with random vacancies and surface roughness.