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A first-principles approach to describe electron dynamics in open quantumsystems driven far from equilibrium via external time-dependent stimuli isintroduced. Within this approach, the driven Liouville von Neumann methodologyis used to impose open boundary conditions on finite model systems, whosedynamics is described using time-dependent density functional theory. As proofof concept, the developed methodology is applied to simple spin-compensatedmodel systems including a hydrogen chain and a graphitic molecular junction.Good agreement between steady-state total currents obtained via directpropagation and from the self-consistent solution of the correspondingSylvester equation indicates the validity of the implementation. The capabilityof the new computational approach to analyze, from first principles,non-equilibrium dynamics of open quantum systems in terms of temporally andspatially resolved current densities is demonstrated. Future extensions of theapproach towards the description of dynamical magnetization and decoherenceeffects are briefly discussed.

Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time Dependent Density Functional Theory