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arXiv:2011.11253 · Physical review. B./Physical review. B

Many-body wavefunctions for quantum impurities out of equilibrium. II. Charge fluctuations

Adrian B. Culver, Natan Andrei

Published May 4, 2021• 4 citations
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Abstract

We extend the general formalism discussed in the previous paper (A. B. Culver and N. Andrei, [Phys. Rev. B 103, 195106 (2021)]) to two models with charge fluctuations: the interacting resonant level model and the Anderson impurity model. In the interacting resonant level model, we find the exact time-evolving wavefunction and calculate the steady-state impurity occupancy to leading order in the interaction. In the Anderson impurity model, we find the nonequilibrium steady state for small or large Coulomb repulsion $U$, and we find that the steady-state current to leading order in $U$ agrees with a Keldysh perturbation theory calculation.

DOI
10.1103/physrevb.103.195107

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We extend the general formalism discussed in the previous paper (A. B. Culver and N. Andrei, [Phys. Rev. B 103, 195106 (2021)]) to two models with charge fluctuations: the interacting resonant level model and the Anderson impurity model. In the interacting resonant level model, we find the exact time-evolving wavefunction and calculate the steady-state impurity occupancy to leading order in the interaction. In the Anderson impurity model, we find the nonequilibrium steady state for small or large Coulomb repulsion UUU, and we find that the steady-state current to leading order in UUU agrees with a Keldysh perturbation theory calculation.
We present here the details of a method [A. B. Culver and N. Andrei, Many-body wavefunctions for quantum impurities out of equilibrium, Phys. Rev. B 103, L201103 (2021)] for calculating the time-dependent many-body wavefunction that follows a local quench. We apply the method to the voltage-driven nonequilibrium Kondo model to find the exact time-evolving wavefunction following a quench where the dot is suddenly attached to the leads at t=0t=0t=0. The method, which does not use Bethe ansatz, also works in other quantum impurity models and may be of wider applicability. We show that the long-time limit (with the system size taken to infinity first) of the time-evolving wavefunction of the Kondo model is a current-carrying nonequilibrium steady state that satisfies the Lippmann-Schwinger equation. We show that the electric current in the time-evolving wavefunction is given by a series expression that can be expanded either in weak coupling or in strong coupling, converging to all orders in the steady-state limit in either case. The series agrees to leading order with known results in the well-studied regime of weak antiferromagnetic coupling and also reveals a universal regime of strong ferromagnetic coupling with Kondo temperature ${T}_{K}^{(F)}=D{e}^{\ensuremath{-}\frac{3{\ensuremath{\pi}}^{2}}{8}\ensuremath{\rho}|J|}$ ($J<0, \ensuremath{\rho}|J|\ensuremath{\rightarrow}\ensuremath{\infty}$). In this regime, the differential conductance dI/dVdI/dVdI/dV reaches the unitarity limit 2e2/h2{e}^{2}/h2e2/h asymptotically at large voltage or temperature.
We develop a new perturbative method for studying any steady states of quantum impurities, in or out of equilibrium. We show that steady-state averages are completely fixed by basic properties of the steady-state (Hershfield's) density matrix along with dynamical "impurity conditions." This gives the full perturbative expansion without Feynman diagrams (matrix products instead are used), and "resums" into an equilibrium average that may lend itself to numerical procedures. We calculate the universal current in the interacting resonant level model (IRLM) at finite bias V to first order in Coulomb repulsion U for all V and temperatures. We find that the bias, like the temperature, cuts off low-energy processes. In the IRLM, this implies a power-law decay of the current at large V (also recently observed by Boulat and Saleur at some finite value of U).
We study the interacting, symmetrically coupled single impurity Anderson model. By employing the nonequilibrium Green's function formalism, we reach an exact relationship between the steady-state charge current flowing through the impurity (dot) and its occupation. We argue that the steady-state current-occupation relation can be used to assess the consistency of simulation techniques and identify spurious transport phenomena. We test this relation in two different model variants: First, we study the Anderson-Holstein model in the strong electron-vibration coupling limit using the polaronic quantum master equation method. We find that the current-occupation relation is violated numerically in standard calculations, with simulations bringing up incorrect transport effects. Using a numerical procedure, we resolve the problem efficiently. Second, we simulate the Anderson model with electron-electron interaction on the dot using a deterministic numerically exact time-evolution scheme. Here, we observe that the current-occupation relation is satisfied in the steady-state limit-even before results converge to the exact limit.
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through an interacting quantum dot maintained at finite bias using a concept introduced by Hershfield [Phys. Rev. Lett. 70, 2134 (1993)] whereby one can express such nonequilibrium quantum impurity models in terms of the system's Lippmann-Schwinger operators. These scattering operators allow one to reformulate the nonequilibrium problem as an effective equilibrium problem associated with a modified Hamiltonian. In this paper we provide a pedagogical analysis of the core concepts of the effective equilibrium theory. First, we demonstrate the equivalence between observables computed using the Schwinger-Keldysh framework and the effective equilibrium approach, and relate the Green's functions in the two theoretical frameworks. Second, we expound some applications of this method in the context of interacting quantum impurity models. We introduce a novel framework to treat effects of interactions perturbatively while capturing the entire dependence on the bias voltage. For the sake of concreteness, we employ the Anderson model as a prototype for this scheme. Working at the particle-hole symmetric point, we investigate the fate of the Abrikosov-Suhl resonance as a function of bias voltage and magnetic field.
Within the Landauer approach to conduction discussed in the previous chapter, electron interactions have been included only at the mean-field level. This is quite a strong approximation, especially in nanojunctions, where large current densities are common. I therefore want to go beyond this level of description. I can follow two different routes. (1) I can develop a functional theory of quantum correlations via time-dependent effective single-particle equations, as I will do in Chapter 7 where I will use dynamical density-functional theories within the micro-canonical approach to conduction. (2) I can try to solve the time-dependent Schrödinger equation 1.16 – or its mixed-state version, the Liouville-von Neumann equation 1.60 – directly. Written this way, this last proposition seems hopeless. In reality, we can employ a many-body technique, known as the non-equilibrium Green's function formalism (NEGF), also referred to as the Keldysh formalism (Keldysh, 1964; Kadanoff and Baym, 1962), which allows us, at least in principle, to do just that: solve the time-dependent Schrödinger equation for an interacting many-body system exactly, from which one can, in principle, calculate the time-dependent current. This is done by solving equations of motion for specific time-dependent single-particle Green's functions, from which the physical properties of interest, such as the charge and current densities, can be obtained. I have stressed the term “time-dependent” several times, because, as I will show in a moment, the NEGF is “exact” only when one solves the time-dependent Schrödinger equation for a closed quantum system, subject to deterministic perturbations: the system is closed but not necessarily isolated. These perturbations may drive the system far away from its initial state of thermodynamic equilibrium (Keldysh, 1964).
We present a method for calculating the time-dependent many-body wavefunction that follows a local quench. We apply the method to the voltage-driven nonequilibrium Kondo model to find the exact time-evolving wavefunction following a quench where the dot is suddenly attached to the leads at t=0t=0t=0. The method, which does not use Bethe ansatz, also works in other quantum impurity models (we include results for the interacting resonant level and the Anderson impurity model) and may be of wider applicability. In the particular case of the Kondo model, we show that the long-time limit (with the system size taken to infinity first) of the time-evolving wavefunction is a current-carrying nonequilibrium steady state that satisfies the Lippmann-Schwinger equation. We show that the electric current in the time-evolving wavefunction is given by a series expression that can be expanded either in weak coupling or in strong coupling, converging to all orders in the steady-state limit in either case. The series agrees to leading order with known results in the well-studied regime of weak antiferromagnetic coupling and also reveals another universal regime of strong ferromagnetic coupling, with Kondo temperature ${T}_{K}^{(F)}=D{e}^{\ensuremath{-}\frac{3{\ensuremath{\pi}}^{2}}{8}\ensuremath{\rho}|J|}$ ($J<0, \ensuremath{\rho}|J|\ensuremath{\rightarrow}\ensuremath{\infty}$). In this regime, the differential conductance dI/dVdI/dVdI/dV reaches the unitarity limit 2e2/h2{e}^{2}/h2e2/h asymptotically at large voltage or temperature.