Ab-initio non-equilibrium quantum transport and forces with the real space projector augmented wave method

Abstract: We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of density functional theory (DFT) using the projector augmented wave method (PAW) to describe the ionic cores and an atomic orbital basis set for the valence electrons. External bias and gate voltages are treated in a self-consistent manner and the Poisson equation with appropriate boundary conditions is solved in real space. Contour integration of the Green function and parallelization over k-points and real space makes the code highly efficient and applicable to systems containing several hundreds of atoms. The method is applied to a number of different systems demonstrating the effects of bias and gate voltages, multiterminal setups, non-equilibrium forces, and spin transport.