Quantum transport in NEMO5: Algorithm improvements and high performance implementation

Quantum transport algorithms such as QTBM and NEGF/RGF have been efficiently implemented in the multi-scale simulation tool NEMO5 by taking advantage of the Hamiltonian's characteristics of nanowires without explicit spinorbit coupling in the tight binding representation. Benchmarks in a 3nm diameter, 20 nm length Si nanowire in atomistic 10 band tight binding representation demonstrate 3-5 times performance improvement over the current state of the literatures.