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arXiv:2104.14497 · Physical review. B./Physical review. B

Feynman-Vernon influence functional approach to quantum transport in interacting nanojunctions: An analytical hierarchical study

Luca Magazzù, Milena Grifoni

Published Mar 24, 2022• 16 citations
arXivHTMLPDF

Abstract

We present a nonperturbative and formally exact approach for the charge transport in interacting nanojunctions based on a real-time path-integral formulation of the reduced system dynamics. For reservoirs of noninteracting fermions, the exact trace over the leads' degrees of freedom results in the time-nonlocal Feynman-Vernon influence functional, a functional of the Grassmann-valued paths of the nanojunction, which induces correlations among the tunneling transitions in and out of the nanojunction. An expansion of the influence functional in terms of the number of tunneling transitions, and integration of the Grassmann variables between the tunneling times, allows us to obtain a still exact generalized master equation for the populations of the reduced density matrix in the occupation-number representation, as well as a formally exact expression for the current. By borrowing the nomenclature of the famous spin-boson model, we parametrize the two-state dynamics of each single-particle fermionic degree of freedom, in the occupation-number representation, in terms of blips and sojourns. We apply our formalism to the exactly solvable resonant level model (RLM) and to the single-impurity Anderson model (SIAM), the latter being a prototype system for studying strong correlations. For both systems, we demonstrate a hierarchical diagrammatic structure. While the hierarchy closes at the second tier for the RLM, this is not the case for the interacting SIAM. Upon inspection of the current kernel, known results from various perturbative and nonperturbative approximation schemes to quantum transport in the SIAM are recovered. Finally, a noncrossing approximation for the hierarchical kernel is developed, which enables us to systematically decrease temperature at each next level of the approximation. Analytical results for a simplified fourth-tier scheme are presented both in equilibrium and nonequilibrium and with an applied magnetic field.

DOI
10.1103/physrevb.105.125417

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We present a nonperturbative and formally exact approach for the charge transport in interacting nanojunctions based on a real-time path-integral formulation of the reduced system dynamics. For reservoirs of noninteracting fermions, the exact trace over the leads' degrees of freedom results in the time-nonlocal Feynman-Vernon influence functional, a functional of the Grassmann-valued paths of the nanojunction, which induces correlations among the tunneling transitions in and out of the nanojunction. An expansion of the influence functional in terms of the number of tunneling transitions, and integration of the Grassmann variables between the tunneling times, allows us to obtain a still exact generalized master equation for the populations of the reduced density matrix in the occupation-number representation, as well as a formally exact expression for the current. By borrowing the nomenclature of the famous spin-boson model, we parametrize the two-state dynamics of each single-particle fermionic degree of freedom, in the occupation-number representation, in terms of blips and sojourns. We apply our formalism to the exactly solvable resonant level model (RLM) and to the single-impurity Anderson model (SIAM), the latter being a prototype system for studying strong correlations. For both systems, we demonstrate a hierarchical diagrammatic structure. While the hierarchy closes at the second tier for the RLM, this is not the case for the interacting SIAM. Upon inspection of the current kernel, known results from various perturbative and nonperturbative approximation schemes to quantum transport in the SIAM are recovered. Finally, a noncrossing approximation for the hierarchical kernel is developed, which enables us to systematically decrease temperature at each next level of the approximation. Analytical results for a simplified fourth-tier scheme are presented both in equilibrium and nonequilibrium and with an applied magnetic field.
A quantum dissipation theory is formulated in terms of hierarchically coupled equations of motion for an arbitrary fermionic system coupled with grand canonical fermionic bath ensembles.1 The theoretical construction starts with the second-quantization influence functional in path integral formalism, in which the fermionic creation and annihilation operators are represented by Grassmann variables. Temporal derivatives on influence functionals are then performed in a hierarchical manner, on the basis of calculus-on-path-integral algorithm. Both the multiple-frequency-dispersion and the non-Markovian reservoir parametrization schemes are considered for the desired hierarchy construction. The resulting formalism is in principle exact, applicable to interacting systems, with arbitrary time-dependent external fields. It renders an exact tool to evaluate various transient and stationary quantum transport properties of many-electron systems. At the second-tier truncation level the present theory recovers the real-time diagrammatic formalism developed by Schön and coworkers.2 For a single-particle system, the hierarchical formalism terminates at the second tier exactly, and the Landuer-Büttiker's transport current expression is readily recovered. Numerical studies will be presented to highlight the richness of transient current through both interacting and noninteracting model systems.
A generalized quantum master equation theory that governs the exact, nonperturbative quantum dissipation and quantum transport is formulated in terms of hierarchically coupled equations of motion for an arbitrary electronic system in contact with electrodes under either a stationary or a nonstationary electrochemical potential bias. The theoretical construction starts with the influence functional in path integral, in which the electron creation and annihilation operators are Grassmann variables. Time derivatives on the influence functionals are then performed in a hierarchical manner. Both the multiple-frequency dispersion and the non-Markovian reservoir parametrization schemes are considered for the desired hierarchy construction. The resulting hierarchical equations of motion formalism is in principle exact and applicable to arbitrary electronic systems, including Coulomb interactions, under the influence of arbitrary time-dependent applied bias voltage and external fields. Both the conventional quantum master equation and the real-time diagrammatic formalism of Schon and co-workers can be readily obtained at well defined limits of the present theory. We also show that for a noninteracting electron system, the present hierarchical equations of motion formalism terminates at the second tier exactly, and the Landuer-Buttiker transport current expression is recovered. The present theory renders an exact and numerically tractable tool to evaluate various transient and stationary quantum transport properties of many-electron systems, together with the involving nonperturbative dissipative dynamics.
Developing numerical exact solvers for open quantum systems is a challenging task due to the non-perturbative and non-Markovian nature when coupling to structured environments. The Feynman-Vernon influence functional approach is a powerful analytical tool to study the dynamics of open quantum systems. Numerical treatments of the influence functional including the quasi-adiabatic propagator technique and the tensor-network-based time-evolving matrix product operator method have proven to be efficient in studying open quantum systems with bosonic environments. However, the numerical implementation of the fermionic path integral suffers from the Grassmann algebra involved. In this work, we present a detailed introduction to the Grassmann time-evolving matrix product operator method for fermionic open quantum systems. In particular, we introduce the concepts of Grassmann tensor, signed matrix product operator, and Grassmann matrix product state to handle the Grassmann path integral. Using the single-orbital Anderson impurity model as an example, we review the numerical benchmarks for structured fermionic environments for real-time nonequilibrium dynamics, real-time and imaginary-time equilibration dynamics, and its application as an impurity solver. These benchmarks show that our method is a robust and promising numerical approach to study strong coupling physics and non-Markovian dynamics. It can also serve as an alternative impurity solver to study strongly correlated quantum matter with dynamical mean-field theory.
We introduce an efficient method to simulate the dynamics of an interacting quantum impurity coupled to noninteracting fermionic reservoirs. Viewing the impurity as an open quantum system, we describe the reservoirs by their Feynman-Vernon influence functionals (IFs). The IFs are represented as matrix-product states in the temporal domain, which enables an efficient computation of the dynamics for arbitrary interactions. We apply our method to study quantum quenches and transport in an Anderson impurity model, including highly nonequilibrium setups, and find a favorable performance compared to state-of-the-art methods. The computational resources required for an accurate computation of the dynamics scale polynomially with evolution time, indicating that a broad class of out-of-equilibrium quantum impurity problems are efficiently solvable. This approach will provide additional insights into the dynamical properties of mesoscopic devices and correlated materials.
In this review we give a comprehensive account of a hierarchical equations of motion (HEOM) approach to the characterization of stationary and dynamic properties of open quantum systems. This approach is rooted at the Feynman-Vernon influence functional path integral formalism, but much more implementable numerically and operationally for the study of various complex molecular dynamics and quantum transport in strongly correlated electronic systems. By construction, HEOM resolves nonperturbatively the combined effects of many-particle interaction, system-bath coupling,and non-Markovian memory. Finally the practicality of HEOM to address physical and chemical problems is exemplified with a model simulation of coherent two-dimensional spectroscopy signals of a biological light-harvesting system and a time-dependent quantum transport system involving dynamic Kondo transition.級聯方程已成為研究量子開放系統的穩態性質和動力學過程的重要方法。本文旨在系統綜述量子耗散和量子輸運的級聯方程組方法的建立、發展以及在理論、算法和應用方面的一些最新進展。級聯方程形式理論的建立以影響泛函路徑積分為基礎,并具有數值上的高效性和應用上的靈活性,可用于研究分子體系的復雜動力學過程以及強關聯電子體系中的量子輸運。其級聯耦合結構以非微擾的方式揭示了多體相互作用、體系-環境耦合、非馬爾可夫記憶等的綜合效應。作為應用示例,我們采用級聯方程模擬了生物光富集體系的二維相干動力學光譜以及含時電子輸運過程中的動態近藤效應。
We develop an iterative, numerically exact approach for the treatment of nonequilibrium quantum transport and dissipation problems that avoids the real-time sign problem associated with standard Monte Carlo techniques. The method requires a well-defined decorrelation time of the nonlocal influence functional for proper convergence to the exact limit. Since finite decorrelation times may arise either from temperature or from a voltage drop at zero temperature, the approach is well suited for the description of the real-time dynamics of single-molecule devices and quantum dots driven to a steady state via interaction with two or more electron leads. We numerically investigate two nontrivial models: the evolution of the nonequilibrium population of a two-level system coupled to two electronic reservoirs, and quantum transport in the nonequilibrium Anderson model. For the latter case, two distinct formulations are described. Results are compared to those obtained by other techniques.