  A first-principles approach to describe electron dynamics in open quantum
systems driven far from equilibrium via external time-dependent stimuli is
introduced. Within this approach, the driven Liouville von Neumann methodology
is used to impose open boundary conditions on finite model systems, whose
dynamics is described using time-dependent density functional theory. As proof
of concept, the developed methodology is applied to simple spin-compensated
model systems including a hydrogen chain and a graphitic molecular junction.
Good agreement between steady-state total currents obtained via direct
propagation and from the self-consistent solution of the corresponding
Sylvester equation indicates the validity of the implementation. The capability
of the new computational approach to analyze, from first principles,
non-equilibrium dynamics of open quantum systems in terms of temporally and
spatially resolved current densities is demonstrated. Future extensions of the
approach towards the description of dynamical magnetization and decoherence
effects are briefly discussed.
