Highly parallelizable electronic transport calculations in periodic rhodium and copper nanostructures

Abstract

Abstract We extend the highly-parallelizable open-source electronic transport code TRANSEC (Feldman et al 2014 Phys. Rev. B 90 035445; https://gitlab.com/computational-physics2/transec/) to perform real-space atomic-scale electronic transport calculations with periodic boundary conditions in the lateral dimensions. We demonstrate the use of TRANSEC in periodic Cu and Rh bulk structures and in large periodic Rh point contacts, in preparation to perform calculations of reflection probability across Rh grain boundaries.