Electronic transport calculations in the onetep code: Implementation and applications

Abstract

We present an approach for computing Landauer–Büttiker ballistic electronic transport for multi-lead devices containing thousands of atoms. The method is implemented in the onetep linear-scaling density-functional theory code and uses matrix elements calculated from first-principles. Using a compact yet accurate basis of atom-centred non-orthogonal generalised Wannier functions that are optimised in situ to their unique local chemical environment, the transmission and related properties of very large systems can be calculated efficiently and accurately. Other key features include the ability to simulate devices with an arbitrary number of leads, to compute eigenchannel decompositions, and to run on highly parallel computer architectures. We demonstrate the scale of the calculations made possible by our approach by applying it to the study of electronic transport between aligned carbon nanotubes, with system sizes up to 2360 atoms for the underlying density-functional theory calculation. As a consequence of our efficient implementation, computing electronic transport from first principles in systems containing thousands of atoms should be considered routine, even on relatively modest computational resources.