We describe progress we have achieved in the development of our quantum transport modeling for nano-scale devices. Our simulation is based upon either the non-equilibrium Green's function method (NEGF) or the quantum correction (QC) associated with density gradient method (DG) and/or effective potential method (EP). We show the results of our modeling methods applied to several devices and discuss issues faced with regards to computational time, open boundary conditions, and their relationship to self-consistent solution of the Poisson-NEGF equations. We also discuss those for efficiently tailored QC Monte Carlo techniques.

Simulation of multi-band quantum transport based on a non-equilibrium Green's functions is presented in resonant tunneling diodes (RTD's), where realistic band structures and space charge effect are taken into account. To include realistic band structure, we have used a multi-band (MB) tight binding method with an sp3s* hybridization. As a result, we have found that the multiband nature significantly changes the results of conventional RTD simulations specifically for the case with indirect-gap barriers.