Feasibility, accuracy, and performance of contact block reduction method for multi-band simulations of ballistic quantum transport

Numerical utilities of the contact block reduction (CBR) method in evaluating the retarded Green's function are discussed for 3D multi-band open systems that are represented by the atomic tight-binding (TB) and continuum k p (KP) band model. It is shown that the methodology to approximate solutions of open systems, which has been already reported for the single-band effective mass model, cannot be directly used for atomic TB systems, since the use of a set of zinc blende crystal grids makes the inter-coupling matrix non-invertible. We derive and test an alternative with which the CBR method can be still practical in solving TB systems. This multi-band CBR method is validated by a proof of principles on small systems and also shown to work excellent with the KP approach. Further detailed analysis on the accuracy, speed, and scalability on high performance computing clusters is performed with respect to the reference results obtained by the state-of-the-art recursive Green's function and wavefunction algorithm. This work shows that the CBR method could be particularly useful in calculating resonant tunneling features, but shows a limited practicality in simulating field effect transistors (FETs) when the system is described with the atomic TB model. Coupled to the KP model, however, the utility of the CBR method can be extended to simulations of nanowire FETs.