The Driven Liouville von Neumann Approach to Electron Dynamics in Open Quantum Systems

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Abstract
The driven Liouville von Neumann approach is a method to computationally explore electron dynamics and transport in nanoscale systems. It does so by imposing open boundary conditions on finite atomistic model systems, which drive them out of equilibrium. The approach is compatible with any underlying electronic structure treatment that can be phrased in terms of a single‐particle framework, ranging from simple tight‐binding descriptions to state‐of‐the‐art density functional theory treatments of the interacting system. In this perspective, we motivate the approach, discuss its theoretical foundations, explain its essential elements, overview recent extensions and applications, and present remaining challenges and opportunities.

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