Parallelized electronic transport calculations in real space

We present a real-space method for first-principles nano-scale electronic transport calculations, using the non-equilibrium Green's function (NEGF) method and complex absorbing potentials (CAPs) to represent the effects of the semi-infinite leads. In real space, the electronic Hamiltonian from Density Functional Theory (DFT) is very sparse. As a result, the transport problem parallelizes naturally and can scale favorably with system size. We illustrate our method with calculations on several realistic test systems and find good agreement with a reference calculation.