ArticleThe Journal of chemical physics2017
Communication: Relaxation-limited electronic currents in extended reservoir simulations.
Article in The Journal of chemical physics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Analytic expressions for the steady-state current with finite extended reservoirs.The Journal of chemical physics · 2020Article
- Breaking the Entanglement Barrier: Tensor Network Simulation of Quantum Transport.Physical review letters · 2020Article
- Optimal in situ electromechanical sensing of molecular species.The Journal of chemical physics · 2020Article
- Open System Tensor Networks and Kramers' Crossover for Quantum Transport.Physical review. A · 2020Article
- Generalized Voigt broadening due to thermal fluctuations of electromechanical nanosensors and molecular electronic junctions.The Journal of chemical physics · 2019Article
- Colloquium: Ionic phenomena in nanoscale pores through 2D materials.Reviews of modern physics · 2019Article
- Communication: Gibbs phenomenon and the emergence of the steady-state in quantum transport.The Journal of chemical physics · 2018Article
- Topological quantization of energy transport in micro- and nano-mechanical lattices.Physical review. B · 2018Article
- Communication: Master equations for electron transport: The limits of the Markovian limit.The Journal of chemical physics · 2017Article
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Authors and funding
3 authors.
Funding
Abstract
Open-system approaches are gaining traction in the simulation of charge transport in nanoscale and molecular electronic devices. In particular, "extended reservoir" simulations, where explicit reservoir degrees of freedom are present, allow for the computation of both real-time and steady-state properties but require relaxation of the extended reservoirs. The strength of this relaxation, γ, influences the conductance, giving rise to a "turnover" behavior analogous to Kramers turnover in chemical reaction rates. We derive explicit, general expressions for the weak and strong relaxation limits. For weak relaxation, the conductance increases linearly with γ and every electronic state of the total explicit system contributes to the electronic current according to its "reduced" weight in the two extended reservoir regions. Essentially, this represents two conductors in series-one at each interface with the implicit reservoirs that provide the relaxation. For strong relaxation, a "dual" expression-one with the same functional form-results, except now proportional to 1/γ and dependent on the system of interest's electronic states, reflecting that the strong relaxation is localizing electrons in the extended reservoirs. Higher order behavior (e.g., γ
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