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

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