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arXiv:2009.04472 · The Journal of Chemical Physics

Analytic expressions for the steady-state current with finite extended reservoirs

Michael P. Zwolak

Published Dec 8, 2020• 13 citations
arXivHTMLPDF

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).

DOI
10.1063/5.0029223

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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).
Quantum transport simulations often use explicit, yet finite, electronic reservoirs. These should converge to the correct continuum limit, albeit with a trade-off between discretization and computational cost. Here, we study this interplay for extended reservoir simulations, where relaxation maintains a bias or temperature drop across the system. Our analysis begins in the non-interacting limit, where we parameterize different discretizations to compare them on an even footing. For many-body systems, we develop a method to estimate the relaxation that best approximates the continuum by controlling virtual transitions in Kramers turnover for the current. While some discretizations are more efficient for calculating currents, there is little benefit with regard to the overall state of the system. Any gains become marginal for many-body, tensor network simulations, where the relative performance of discretizations varies when sweeping other numerical controls. These results indicate that typical reservoir discretizations have little impact on numerical costs for certain computational tools. The choice of a relaxation parameter is nonetheless crucial, and the method we develop provides a reliable estimate of the optimal relaxation for finite reservoirs.
Extended reservoirs provide a framework for capturing macroscopic, continuum environments, such as metallic electrodes driving a current through a nanoscale contact, impurity, or material. We examine the application of this approach to periodically driven systems, specifically in the context of quantum transport. As with nonequilibrium steady states in time-independent scenarios, the current displays a Kramers' turnover including the formation of a plateau region that captures the physical, continuum limit response. We demonstrate that a simple stability criteria identifies an appropriate relaxation rate to target this physical plateau. Using this approach, we study quantum transport through a periodically driven tilted lattice coupled to two metallic reservoirs held at a finite bias and temperature. We use this model to benchmark the extended reservoir approach and assess the stability criteria. The approach recovers well-understood physical behavior in the limit of weak system-reservoir coupling. Extended reservoirs enable addressing strong coupling and nonlinear response as well, where we analyze how transport responds to the dynamics inside the driven lattice. These results set the foundations for the use of extended reservoir approach for periodically driven, quantum systems, such as many-body Floquet states.
Quantum transport simulations are rapidly evolving and now encompass well-controlled tensor network techniques for many-body limits. One powerful approach combines matrix product states with extended reservoirs. In this method, continuous reservoirs are represented by explicit, discretized counterparts and a chemical potential or temperature drop is maintained by external relaxation. Currents are strongly influenced by relaxation when it is very weak or strong, resulting in a simulation analog of Kramers turnover for solution-phase chemical reactions. At intermediate relaxation, the intrinsic conductance, that given by the Landauer or Meir-Wingreen expressions, moderates the current. We demonstrate that strong impurity scattering (i.e., a small steady-state current) reveals anomalous transport regimes within this methodology at weak-to-moderate and moderate-to-strong relaxation. The former is due to virtual transitions and the latter to unphysical broadening of the populated density of states. Thus, the turnover analog has five standard transport regimes, further constraining the parameters that lead to recovery of the intrinsic conductance. In the worst case, the common strategy of choosing a relaxation strength proportional to the reservoir level spacing can prevent convergence to the continuum limit. This advocates a simulation strategy where one utilizes the current versus relaxation turnover profiles to identify simulation parameters that most efficiently reproduce the intrinsic physical behavior.
We present a generic, compact formula for the current flowing in interacting and noninteracting systems which are driven out of equilibrium by biased reservoirs described by Lindblad jump operators. We show that, in the limit of high temperature and chemical potential, our formula is equivalent to the well-known Meir-Wingreen formula, which describes the current flowing through a system connected to fermionic baths, therefore bridging the gap between the two formalisms. Our formulation gives a systematic way to address the transport properties of correlated systems strongly driven out of equilibrium. As an illustration, we provide explicit calculations of the current in three cases : (i) a single-site impurity, (ii) a free-fermionic chain, and (iii) a fermionic chain with loss and gain terms along the chain. In this last case, we find that the current across the system has the same behavior for loss or gain terms and depends on the loss/gain rate in a nonmonotonic way.
Transport in open quantum systems can be explored through various theoretical frameworks, including the quantum master equation, scattering matrix, and Heisenberg equation of motion. The choice of framework depends on factors such as the presence of interactions, the coupling strength between the system and environment, and whether the focus is on steady-state or transient regimes. Existing literature mainly treats these frameworks independently. Our work establishes connections between them by clarifying the role and status of these approaches using two paradigmatic models for single and multipartite quantum systems in a two-terminal setup under voltage and temperature biases. We derive analytical solutions in both steady-state and transient regimes for the populations, currents, and current correlation functions. Exact results from the Heisenberg equation are shown to align with scattering matrix and master equation approaches within their respective validity regimes. Crucially, we establish a protocol for the weak-coupling limit, bridging the applicability of master equations at weak-coupling with Heisenberg or scattering matrix approaches at arbitrary coupling strength. Published by the American Physical Society 2024
We suggest a generalization of the expression of the nonequilibrium (NE) density matrix obtained by Hershfield's method for the cases where both heat and charge steady-state currents are present in a quantum open system. The finite-size quantum system, connected to two temperature and particle reservoirs, is driven out of equilibrium by the presence of both a temperature gradient and a chemical potential gradient between the two reservoirs. We show that the NE density matrix is given by a generalized Gibbs-like ensemble and is in full agreement with the general results of the McLennan-Zubarev nonequilibrium ensembles. The extra nonequilibrium terms are related to the entropy production in the system and characterize the fluxes of heat and particle. An explicit example, for the lowest-order expansion, is provide for a model system of noninteracting fermions.