Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta.

We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT–NEGF code handles devices with one or multiple electrodes (Ne≥1) with individual chemical potentials and electronic temperatures. We describe its novel methods fo...More