ArticleThe Journal of chemical physics2020
Analytic expressions for the steady-state current with finite extended reservoirs.
Article in The Journal of chemical physics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Density Functional Theory.Journal of chemical theory and computation · 2023Article
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Abstract
Open-system simulations of quantum transport provide a platform for the study of true steady states, Floquet states, and the role of temperature, time dynamics, and fluctuations, among other physical processes. They are rapidly gaining traction, especially techniques that revolve around "extended reservoirs," a collection of a finite number of degrees of freedom with relaxation that maintains a bias or temperature gradient, and have appeared under various guises (e.g., the extended or mesoscopic reservoir, auxiliary master equation, and driven Liouville-von Neumann approaches). Yet, there are still a number of open questions regarding the behavior and convergence of these techniques. Here, we derive general analytical solutions, and associated asymptotic analyses, for the steady-state current driven by finite reservoirs with proportional coupling to the system/junction. In doing so, we present a simplified and unified derivation of the non-interacting and many-body steady-state currents through arbitrary junctions, including outside of proportional coupling. We conjecture that the analytic solution for proportional coupling is the most general of its form for isomodal relaxation (i.e., relaxing proportional coupling will remove the ability to find compact, general analytical expressions for finite reservoirs). These results should be of broad utility in diagnosing the behavior and implementation of extended reservoir and related approaches, including the convergence to the Landauer limit (for non-interacting systems) and the Meir-Wingreen formula (for many-body systems).
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