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arXiv:1104.3838 · Physical Review B

Nonequilibrium steady state for strongly correlated many-body systems: Variational cluster approach

Michael Knap, Wolfgang von der Linden, Enrico Arrigoni

Published Sep 27, 2011• 32 citations
arXivHTMLPDF

Abstract

A numerical approach is presented that allows to compute nonequilibrium steady-state properties of strongly correlated quantum many-body systems. The method is imbedded in the Keldysh Green's function formalism and is based upon the idea of the variational cluster approach as far as the treatment of strong correlations is concerned. It appears that the variational aspect is crucial as it allows for a suitable optimization of a ``reference'' system to the nonequilibrium target state. The approach is neither perturbative in the many-body interaction nor in the field, that drives the system out of equilibrium, and it allows to study strong perturbations and nonlinear responses of systems in which also the correlated region is spatially extended. We apply the presented approach to nonlinear transport across a strongly correlated quantum wire described by the fermionic Hubbard model. We illustrate how the method bridges to cluster dynamical mean-field theory upon coupling two baths containing an increasing number of uncorrelated sites.

DOI
10.1103/physrevb.84.115145

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A numerical approach is presented that allows to compute nonequilibrium steady-state properties of strongly correlated quantum many-body systems. The method is imbedded in the Keldysh Green's function formalism and is based upon the idea of the variational cluster approach as far as the treatment of strong correlations is concerned. It appears that the variational aspect is crucial as it allows for a suitable optimization of a ``reference'' system to the nonequilibrium target state. The approach is neither perturbative in the many-body interaction nor in the field, that drives the system out of equilibrium, and it allows to study strong perturbations and nonlinear responses of systems in which also the correlated region is spatially extended. We apply the presented approach to nonlinear transport across a strongly correlated quantum wire described by the fermionic Hubbard model. We illustrate how the method bridges to cluster dynamical mean-field theory upon coupling two baths containing an increasing number of uncorrelated sites.
We present improvements of a recently introduced numerical method [E. Arrigoni et al., Phys. Rev. Lett. 110, 086403 (2013)] to compute steady-state properties of strongly correlated electronic systems out of equilibrium. The method can be considered as a nonequilibrium generalization of exact diagonalization based dynamical mean-field theory (DMFT). The key modification for the nonequilibrium situation consists in addressing the DMFT impurity problem within an auxiliary system consisting of the correlated impurity, Nb{N}_{b}Nb​ uncorrelated bath sites, and two Markovian environments (sink and reservoir). Algorithmic improvements in the impurity solver allow to treat efficiently larger values of Nb{N}_{b}Nb​ than previously in DMFT. This increases the accuracy of the results and is crucial for a correct description of the physical behavior of the system in the relevant parameter range including a semiquantitative description of the Kondo regime. To illustrate the approach, we consider a monoatomic layer of correlated orbitals, described by the single-band Hubbard model, attached to two metallic leads. The nonequilibrium situation is driven by a bias voltage applied to the leads. For this system, we investigate the spectral function and the steady-state current-voltage characteristics in the weakly as well as in the strongly interacting limit. In particular, we investigate the nonequilibrium behavior of quasiparticle excitations within the Mott gap of the correlated layer. We find for low-bias voltage Kondo-type behavior in the vicinity of the insulating phase. In particular, we observe a splitting of the Kondo resonance as a function of the bias voltage.
We present a review of our recent work in extending the successful dynamical mean-field theory from the equilibrium case to nonequilibrium cases. In particular, we focus on the problem of turning on a spatially uniform, but possibly time varying, electric field (neglecting all magnetic field effects). We show how to work with a manifestly gauge-invariant formalism, and compare numerical calculations from a transient-response formalism to different types of approximate treatments, including the semiclassical Boltzmann equation and perturbation theory in the interaction. In this review, we solve the nonequilibrium problem for the Falicov-Kimball model, which is the simplest many-body model and the easiest problem to illustrate the nonequilibrium behavior in both diffusive metals and Mott insulators. Due to space restrictions, we assume the reader already has some familiarity both with the Kadanoff-Baym-Keldysh nonequilibrium formalism and with equilibrium dynamical mean-field theory; we provide a guide to the literature where additional details can be found.
Theoretical descriptions of the non-equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on the truncation of the expansion of the many-body wave function, (ii) compressed representations of the many-body wave function, or (iii) evolution of an effective (downfolded) representation through Green's functions. In this work, we select representative cases of each of the methods and address how these complementary approaches capture the dynamics driven by intense field perturbations to non-equilibrium states. Under strong driving, the systems are characterized by strong entanglement of the single-particle density matrix and natural populations approaching those of a strongly interacting equilibrium system. We generate a representative set of results that are numerically exact and form a basis for a critical comparison of the distinct families of methods. We demonstrate that the compressed formulation based on similarity-transformed Hamiltonians (coupled-cluster approach) is practically exact in weak fields and, hence, weakly or moderately correlated systems. Coupled cluster, however, struggles for strong driving fields, under which the system exhibits strongly correlated behavior, as measured by the von Neumann entropy of the single-particle density matrix. The dynamics predicted by Green's functions in the (widely popular) G W approximation are less accurate, but improve significantly upon the mean-field results in the strongly driven regime.
We present a generalized dynamical mean-field approach for the nonequilibrium physics of a strongly correlated system in the presence of a time-dependent external field. The Keldysh Green's function formalism is used to study the nonequilibrium problem. We derive a closed set of self-consistency equations in the case of a driving field with frequency Omega and wave vector q. We present numerical results for the local frequency-dependent Green's function and the self-energy for different values of the field amplitude in the case of a uniform external field using the iterated perturbation theory. In addition, an expression for the frequency-dependent optical conductivity of the Hubbard model with a driving external field is derived.
The zero-temperature single-particle Green's function of correlated fermion models with moderately large Hilbert-space dimensions can be calculated by means of Krylov-space techniques. The conventional Lanczos approach consists of finding the ground state in a first step, followed by an approximation for the resolvent of the Hamiltonian in a second step. We analyze the character of this approximation and discuss a numerically exact variant of the Lanczos method which is formulated in the time domain. This method is extended to obtain the nonequilibrium single-particle Green's function defined on the Keldysh-Matsubara contour in the complex time plane which describes the system's nonperturbative response to a sudden parameter switch in the Hamiltonian. The proposed method will be important as an exact-diagonalization solver in the context of self-consistent or variational cluster-embedding schemes. For the recently developed nonequilibrium cluster-perturbation theory, we discuss its efficient implementation and demonstrate the feasibility of the Krylov-based solver. The dissipation of a strong local magnetic excitation into a non-interacting bath is considered as an example for applications.
State-of-the-art approaches to extract transport coefficients of many-body quantum systems broadly fall into two categories: (i) they target the linear-response regime in terms of equilibrium correlation functions of the closed system; or (ii) they consider an open-system situation typically modeled by a Lindblad equation, where a nonequilibrium steady state emerges from driving the system at its boundaries. While quantitative agreement between (i) and (ii) has been found for selected model and parameter choices, also disagreement has been pointed out in the literature. Studying magnetization transport in the spin-1/21/21/2 XXZ chain, we here demonstrate that at weak driving, the nonequilibrium steady state in an open system, including its buildup in time, can remarkably be constructed just on the basis of correlation functions in the closed system. We numerically illustrate this direct correspondence of closed-system and open-system dynamics, and show that it allows the treatment of comparatively large open systems, usually only accessible to matrix product state simulations. We also point out potential pitfalls when extracting transport coefficients from nonequilibrium steady states in finite systems.