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We present a quantum-kinetic scheme for the calculation of non-equilibrium transport properties in nanoscale systems. The approach is based on a Liouville-master equation for a reduced density operator and represents a generalization of the well-known Boltzmann kinetic equation. The system, subject to an external electromotive force, is described using periodic boundary conditions. We demonstrate the feasibility of the approach by applying it to a double-barrier resonant tunneling structure.
In this work we build a theoretical framework for the transport of information in quantum systems. This is a framework aimed at describing how out of equilibrium open quantum systems move information around their state space, using an approach inspir
Modern polarization theory yields surface bound charge associated with spontaneous polarization of bulk. However, understanding polarization in nano systems also requires a proper treatment of charge transfer between surface dangling bonds. Here, we
Control of materials through custom design of ionic distributions represents a powerful new approach to develop future technologies ranging from spintronic logic and memory devices to energy storage. Perovskites have shown particular promise for ioni
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined at the at
In this letter we propose a model that demonstrates the effect of free surface on the lattice resistance experienced by a moving dislocation in nanodimensional systems. This effect manifests in an enhanced velocity of dislocation due to the proximity