The mapping of steady-state nonequilibrium dynamical mean-field theory from the lattice to the impurity is described in detail. Our focus is on the case with current flow under a constant dc electric field of arbitrary magnitude. In addition to formulating the problem via path integrals and functional derivatives, we also describe the distribution function dependence of the retarded and advanced Green's functions. Our formal developments are exact for the Falicov-Kimball model. We also show how these formal developments are modified for more complicated models (like the Hubbard model).
We derive an exact mapping from the action of nonequilibrium dynamical mean-field theory (DMFT) to a single-impurity Anderson model (SIAM) with time-dependent parameters, which can be solved numerically by exact diagonalization. The representability of the nonequilibrium DMFT action by a SIAM is established as a rather general property of nonequilibrium Green functions. We also obtain the nonequilibrium DMFT equations using the cavity method alone. We show how to numerically obtain the SIAM parameters using Cholesky or eigenvector matrix decompositions. As an application, we use a Krylov-based…
Nonequilibrium steady-state currents, unlike their equilibrium counterparts, continuously dissipate energy into their physical surroundings leading to entropy production and time-reversal symmetry breaking. This letter discusses these issues in the context of quantum impurity models driven out of equilibrium by attaching the impurity to leads at different chemical potentials and temperatures. We start by pointing out that entropy production is often hidden in traditional treatments of quantum-impurity models. We then use simple thermodynamic arguments to define the rate of entropy production. …
The numerical renormalization group (NRG) is tailored to describe interacting impurity models in equilibrium, but faces limitations for steady-state nonequilibrium, arising, e.g., due to an applied bias voltage. We show that these limitations can be overcome by describing the thermal leads using a thermofield approach, integrating out high energy modes using NRG, and then treating the nonequilibrium dynamics at low energies using a quench protocol, implemented using the time-dependent density matrix renormalization group (tDMRG). This yields quantitatively reliable results for the current (wit…
A Monte Carlo sampling of diagrammatic corrections to the non-crossing approximation is shown to provide numerically exact estimates of the long-time dynamics and steady state properties of nonequilibrium quantum impurity models. This `bold' expansion converges uniformly in time and significantly ameliorates the sign problem that has heretofore limited the power of real-time Monte Carlo approaches to strongly interacting real-time quantum problems. The new approach enables the study of previously intractable problems ranging from generic long time nonequilibrium transport characteristics in sy…
We propose a hierarchical dynamics approach for evaluation of nonequilibrium dynamic response properties of quantum impurity systems. It is based on a hierarchical equations of motion formalism, in conjunction with a linear response theory established in the hierarchical Liouville space. This provides an accurate and universal tool for characterization of arbitrary response and correlation functions of local impurities, as well as transport related response properties. The practicality of our proposed approach is demonstrated via the evaluation of various dynamical properties of a single-impur…
We treat the nonequilibrium motion of a single impurity atom in a low-temperature single-species Fermi sea, interacting via a contact interaction. In the nonequilibrium regime, the impurity does a superdiffusive geometric random walk where the typical distance traveled grows with time as $\sim t^{d/(d+1)}$ for the $d$-dimensional system with $d\geq 2$. For nonzero temperature $T$, this crosses over to diffusive motion at long times with diffusivity $D\sim T^{-(d-1)/2}$. These results apply also to a nonzero concentration of impurity atoms as long as they remain dilute and nondegenerate.
The description of the dynamics of correlated electrons in quantum impurity models is typically described within the nonequilibrium Green function formalism combined with a suitable approximation. One common approach is based on the equation-of-motion technique often used to describe different regimes of the dynamic response. Here, we show that this approach may violate certain symmetry relations that must be fulfilled by the definition of the Green functions. These broken symmetries can lead to unphysical behavior. To circumvent this pathological shortcoming of the equation-of-motion approach…
Nonequilibrium dynamical mean-field theory (DMFT) solves correlated lattice models by obtaining their local correlation functions from an effective model consisting of a single impurity in a self-consistently determined bath. The recently developed mapping of this impurity problem from the Keldysh time contour onto a time-dependent single-impurity Anderson model (SIAM) [C. Gramsch et al., Phys. Rev. B 88, 235106 (2013)] allows one to use wave function-based methods in the context of nonequilibrium DMFT. Within this mapping, long times in the DMFT simulation become accessible by an increasing n…
We present a framework to determine nonequilibrium steady states in strongly correlated electron systems in the presence of dissipation. This is demonstrated for a correlated electron (Falicov-Kimball) model attached to a heat bath and irradiated by an intense pump light, for which an exact solution is obtained with the Floquet method combined with the nonequilibrium dynamical mean-field theory. On top of a Drude-like peak indicative of photometallization as observed in recent pump-probe experiments, new nonequilibrium phenomena are predicted to emerge, where the optical conductivity exhibits …
Using non-equilibrium renormalized perturbation theory, we calculate the conductance G as a function of temperature T and bias voltage V for an Anderson model, suitable for describing transport properties through a quantum dot. For renormalized parameters that correspond to the extreme Kondo limit, we do not find a simple scaling formula beyond a quadratic dependence in T and V. However, if valence fluctuations are allowed, we find agreement with recent experiments.
One of the main open problems in the field of transport in strongly interacting nanostructures is the understanding of currents beyond the linear response regime. In this work, we consider the single-impurity Anderson model and use the adaptive time-dependent density matrix renormalization group (tDMRG) method to compute real-time currents out of equilibrium. We first focus on the particle-hole symmetric point where Kondo correlations are the strongest and then extend the study of the nonequilibrium transport to the mixed-valence regime. As a main result, we present accurate data for the curre…
We develop an exact non-perturbative framework to compute steady-state properties of quantum-impurities subject to a finite bias. We show that the steady-state physics of these systems is captured by nonequilibrium scattering eigenstates which satisfy an appropriate Lippman-Schwinger equation. Introducing a generalization of the equilibrium Bethe-Ansatz - the Nonequilibrium Bethe-Ansatz (NEBA), we explicitly construct the scattering eigenstates for the Interacting Resonance Level model and derive exact, nonperturbative results for the steady-state properties of the system.
We investigate the dynamical and steady-state spin response of the nonequilibrium Anderson model to magnetic fields, bias voltage, and temperature using a numerically exact method combining a bold-line quantum Monte Carlo technique with the memory function formalism. We obtain converged results in a range of previously inaccessible regimes, in particular the crossover to the Kondo domain. We provide detailed predictions for novel nonequilibrium phenomena, including non-monotonic temperature dependence of observables at high bias voltage and oscillatory quench dynamics at high magnetic fields.
We evaluate tunneling rates into/from a voltage biased quantum wire containing weak backscattering defect. Interacting electrons in such a wire form a true nonequilibrium state of the Luttinger liquid (LL). This state is created due to inelastic electron backscattering leading to the emission of nonequilibrium plasmons with typical frequency $\hbar ω\leq U$. The tunneling rates are split into two edges. The tunneling exponent at the Fermi edge is positive and equals that of the equilibrium LL, while the exponent at the side edge $E_F-U$ is negative if Coulomb interaction is not too strong.
Quantum transport is studied for the nonequilibrium Anderson impurity model at zero temperature employing the multilayer multiconfiguration time-dependent Hartree theory within the second quantization representation (ML-MCTDH-SQR) of Fock space. To adress both linear and nonlinear conductance in the Kondo regime, two new techniques of the ML-MCTDH-SQR simulation methodology are introduced: (i) the use of correlated initial states, which is achieved by imaginary time propagation of the overall Hamiltonian at zero voltage and (ii) the adoption of the logarithmic discretization of the electronic …
We study the Anderson model in which a configuration with a doublet is hybridized with another with a singlet and a triplet. We calculate the conductance through the system as a function of temperature and bias voltage, near the quantum critical line for which the system is exactly solvable. The results explain recent transport measurements in a single-molecule quantum dot.
The eigenstates of an isolated nanostructure may get mixed by the coupling to external leads. This effect is the stronger, the smaller the level splitting on the dot and the larger the broadening induced by the coupling to the leads. We describe how to calculate the nondiagonal density matrix of the nanostructure efficiently in the cotunneling regime. As an example, we consider a system of two quantum dots in the Kondo regime, the two spins coupled by an antiferromagnetic exchange interaction and each dot tunnel coupled to two leads. Calculating the nonequilibrium density matrix and the corres…
We propose an out-of-equilibrium impurity model for the dynamical mean-field description of the Hubbard model driven by a finite electric field. The out-of-equilibrium impurity environment is represented by a collection of equilibrium reservoirs at different chemical potentials. We discuss the validity of the impurity model and propose a non-perturbative method, based on a quantum Monte Carlo solver, which provides the steady-state solutions of the impurity and original lattice problems. We discuss the relevance of this approach to other non-equilibrium steady-state contexts.
The nonequilibrium spectral properties of the Anderson impurity model with a chemical potential bias are investigated within a numerically exact real time quantum Monte Carlo formalism. The two-time correlation function is computed in a form suitable for nonequilibrium dynamical mean field calculations. Additionally, the evolution of the model's spectral properties are simulated in an alternative representation, defined by a hypothetical but experimentally realizable weakly coupled auxiliary lead. The voltage splitting of the Kondo peak is confirmed and the dynamics of its formation after a co…
We calculate a nonequilibrium steady state of a quantum XX chain in the presence of dephasing and driving due to baths at chain ends. The obtained state is exact in the limit of weak driving while the expressions for one- and two-point correlations are exact for an arbitrary driving strength. In the steady state the magnetization profile and the spin current display diffusive behavior. Spin-spin correlation function on the other hand has long-range correlations which though decay to zero in either the thermodynamical limit or for equilibrium driving. At zero dephasing a nonequilibrium phase tr…
Memory effects play a key role in the dynamics of strongly correlated systems driven out of equilibrium. In the present study, we explore the nature of memory in the nonequilibrium Anderson impurity model. The Nakajima--Zwanzig--Mori formalism is used to derive an exact generalized quantum master equation for the reduced density matrix of the interacting quantum dot, which includes a non-Markovian memory kernel. A real-time path integral formulation is developed, in which all diagrams are stochastically sampled in order to numerically evaluate the memory kernel. We explore the effects of tempe…
We analyze the spectral function of the single-impurity two-terminal Anderson model at finite voltage using the recently developed diagrammatic quantum Monte Carlo technique as well as perturbation theory. In the (particle-hole-)symmetric case we find an excellent agreement of the numerical data with the perturbative results of second order up to interaction strengths $U/Γ\approx 2$, where $Γ$ is the transparency of the impurity-electrode interface. The analytical results are obtained in form of the nonequilibrium self-energy for which we present explicit formulas in the closed form at arbitra…
We develop a mapping of quantum steady-state nonequilibrium to an effective equilibrium and solve the problem using a quantum simulation technique. A systematic implementation of the nonequilibrium boundary condition in steady-state is made in the electronic transport on quantum dot structures. This formulation of quantum manybody problem in nonequilibrium enables the use of existing numerical quantum manybody techniques. The algorithm coherently demonstrates various transport behaviors from phonon-dephasing to I-V staircase and phonon-assisted tunneling.
We investigate the nonequilibrum transport properties of a quantum dot when spin flip processes compete with the formation of a Kondo resonance in the presence of ferromagnetic leads. Based upon the Anderson Hamiltonian in the strongly interacting limit, we predict a splitting of the differential conductance when the spin flip scattering amplitude is of the order of the Kondo temperature. We discuss how the relative orientation of the lead magnetizations strongly influences the electronic current and the shot noise in a nontrivial way. Furthermore, we find that the zero-bias tunneling magnetor…
Whether a small quantum mechanical system is able to equilibrate with its environment once an external local perturbation drives it out of thermal equilibrium is a central question which cuts across many different fields of science. Here we consider such a problem for a correlated quantum impurity coupled to a fermionic reservoir and driven out of equilibrium by local quantum quenches such as those recently realized in optical absorption experiments on single quantum dots. We argue that equilibration in this problem is deeply connected to the occurrence of Kondo Effect at low energy and that a…
Within the recently introduced auxiliary master equation approach it is possible to address steady state properties of strongly correlated impurity models, small molecules or clusters efficiently and with high accuracy. It is particularly suited for dynamical mean field theory in the nonequilibrium as well as in the equilibrium case. The method is based on the solution of an auxiliary open quantum system, which can be made quickly equivalent to the original impurity problem. In its first implementation a Krylov space method was employed. Here, we aim at extending the capabilities of the approa…
We investigate nonequilibrium properties of the single impurity Anderson model by means of the functional renormalization group (fRG) within Keldysh formalism. We present how the level broadening Gamma/2 can be used as flow parameter for the fRG. This choice preserves important aspects of the Fermi liquid behaviour that the model exhibits in case of particle-hole symmetry. An approximation scheme for the Keldysh fRG is developed which accounts for the frequency dependence of the two-particle vertex in a way similar but not equivalent to a recently published approximation to the equilibrium Mat…
The accurate characterization of nonequilibrium strongly-correlated quantum systems has been a longstanding challenge in many-body physics. Notable among them are quantum impurity models, which appear in various nanoelectronic and quantum computing applications. Despite their seeming simplicity, they feature correlated phenomena, including emergent energy scales and non-Fermi-liquid physics, requiring renormalization group treatment. This has typically been at odds with the description of their nonequilibrium steady-state under finite bias, which exposes their nature as open quantum systems. W…
We present a solver for correlated impurity problems out of equilibrium based on a combination of the so-called auxiliary master equation approach (AMEA) and the configuration interaction expansion. Within AMEA one maps the original impurity model onto an auxiliary open quantum system with a restricted number of bath sites which can be addressed by numerical many-body approaches such as Lanczos/Arnoldi exact diagonalization (ED) or matrix product states (MPS). While the mapping becomes exponentially more accurate with increasing number of bath sites, ED implementations are severely limited due…
The carrier generation in insulators subjected to strong electric fields is characterized by the Landau-Zener formula for the tunneling probability with a nonperturbative exponent. Despite its long history with diverse applications and extensions, study of nonequilibrium steady states and associated current response in the presence of the generated carriers has been mainly limited to numerical simulations so far. Here, we develop a framework to calculate the nonequilibrium Green's function of generic insulating systems under a DC electric field, in the presence of a fermionic reservoir. Using …
We extend the imaginary-time formulation of the equilibrium quantum many-body theory to steady-state nonequilibrium with an application to strongly correlated transport. By introducing Matsubara voltage, we keep the finite chemical potential shifts in the Fermi-Dirac function, in agreement with the Keldysh formulation. The formulation is applied to strongly correlated transport in the Kondo regime using the quantum Monte Carlo method.
Transient and steady state currents through dc-biased quantum impurity models beyond the linear response regime are of considerable interest, both from an experimental and a theoretical point of view. Here we present a new analytical approach for the calculation of such currents based on the flow equation method (method of infinitesimal unitary transformations). Specifically, we analyze the Anderson impurity model in its mixed valence regime where the coupling to the leads is switched on suddenly at time $t=0$. We observe the real time buildup of the current until it reaches its steady state l…
By mapping steady-state nonequilibrium to an effective equilibrium, we formulate nonequilibrium problems within an equilibrium picture where we can apply existing equilibrium many-body techniques to steady-state electron transport problems. We study the analytic properties of many-body scattering states, reduce the boundary condition operator in a simple form and prove that this mapping is equivalent to the correct linear-response theory. In an example of infinite-U Anderson impurity model, we approximately solve for the scattering state creation operators, based on which we derive the bias op…
We discuss current carrying non-equilibrium steady state of an open fermionic Hubbard chain that is strongly driven by markovian incoherent processes localized at the chain ends. An explicit form of exact many-body density operator for any value of the coupling parameter is presented. The structure of a matrix product form of the solution is encoded in terms of a novel diagrammatic technique which should allow for generalization to other integrable non-equillibrium models.
Recent experiments by Potok et al. have demonstrated a remarkable tunability between a single-channel Fermi liquid fixed point and a two-channel non-Fermi liquid fixed point. Motivated by this we study the nonequilibrium dynamics due to a sudden quench of the parameters of a Hamiltonian from a single-channel to a two-channel anisotropic Kondo system. We find a distinct difference between the long time behavior of local quantities related to the impurity spin as compared to that of bulk quantities related to the total (conduction electrons + impurity) spin of the system. In particular, the loca…
Floquet engineering of closed quantum systems can lead to the formation of long-lived prethermal states that, in general, eventually thermalize to infinite temperature. Coupling these driven systems to dissipative baths can stabilize such states, establishing a true nonequilibrium steady state. We demonstrate that in a certain strongly interacting lattice model coupled to a bath and driven by an electric field, such steady states can have the remarkable property that the cycle-averaged rate of energy transfer between the lattice and the baths vanishes. Despite this, we show that these states r…
The formalism for exactly calculating the retarded and advanced Green's functions of strongly correlated lattice models in a uniform electric field is derived within dynamical mean-field theory. To illustrate the method, we solve for the nonequilibrium density of states of the Hubbard model in both the metallic and Mott insulating phases at half-filling (with an arbitrary strength electric field) by employing the numerical renormalization group as the impurity solver. This general approach can be applied to any strongly correlated lattice model in the limit of large dimensions.
The existence of more than one steady-state in a many-body quantum system driven out-of-equilibrium has been a matter of debate, both in the context of simple impurity models and in the case of inelastic tunneling channels. In this Letter, we combine a reduced density matrix formalism with the multilayer multiconfiguration time-dependent Hartree method to address this problem. This allows to obtain a converged numerical solution of the nonequilibrium dynamics. Considering a generic model for quantum transport through a quantum dot with electron-phonon interaction, we prove that a unique steady…
Explicit matrix product ansatz is presented, in first two orders in the (weak) coupling parameter, for the non-equilibrium steady state of the homogeneous, nearest neighbor Heisenberg XXZ spin-1/2 chain driven by Lindblad operators which act only at the edges of the chain. The first order of the density operator becomes in thermodynamic limit an exact pseudo-local conservation law and yields -- via Mazur inequality -- a rigorous lower bound on the high temperature spin Drude weight. Such Mazur bound is a non-vanishing fractal function of the anisotropy parameter Delta for |Delta|<1.
We study the non-equilibrium dynamics of a spinful single-orbital quantum dot with an incorporated quantum mechanical spin-1/2 magnetic impurity. Due to the spin degeneracy, double occupancy is allowed, and Coulomb interaction together with the exchange coupling of the magnetic impurity influence the dynamics. By extending the iterative summation of real-time path integrals (ISPI) to this coupled system, we monitor the time-dependent non-equilibrium current and the impurity spin polarization to determine features of the time-dependent non-equilibrium dynamics. We particulary focus on the deep …
We study nonequilibrium thermoelectric transport properties of a correlated impurity connected to two leads for temperatures below the Kondo scale. At finite bias, for which a current flows across the leads, we investigate the differential response of the current to a temperature gradient. In particular, we compare the influence of a bias voltage and of a finite temperature on this thermoelectric response. This is of interest from a fundamental point of view to better understand the two different decoherence mechanisms produced by a bias voltage and by temperature. Our results show that in thi…
We examine the recently proposed imaginary-time formulation for strongly correlated steady-state nonequilibrium for its range of validity and discuss significant improvements in the analytic continuation of the Matsubara voltage as well as the fermionic Matsubara frequency. The discretization error in the conventional Hirsch-Fye algorithm has been compensated in the Fourier transformation with reliable small frequency behavior of self-energy. Here we give detailed discussions for generalized spectral representation ansatz by including high order vertex corrections and its numerical analytic co…
We study a double quantum dot in the regime where each dot carries a spin-1/2. This system is described by the 2-impurity Kondo model, having a non-Fermi liquid fixed point for a critical value of the inter-impurity coupling. The Hamiltonian describing the vicinity of the critical point, including the relevant potential scattering perturbations, can be cast in quadratic form. This allows us to predict a universal scaling function for the finite temperature nonlinear conductance along the crossover from the critical point to the surrounding stable fixed points.
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 "re-sums" 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 Coul…
Nonperturbative dynamic theory has a particular advantage in studying the transport in a quantum impurity system in a steady state. Here, we develop a new approach for obtaining the retarded Green's function expressed in resolvent form. We use the Heisenberg picture to facilitate dynamic theory and propose a new systematic method of collecting the basis vectors spanning the Liouville space, which is the most crucial step in obtaining the resolvent Green's function. We obtain all the linearly independent basis vectors for studying the single-impurity Anderson models with one and two reservoirs.…
We describe a large family of nonequilibrium steady states (NESS) corresponding to forced flows over obstacles. The spatial structure at large distances from the obstacle is shown to be universal, and can be quantitatively characterised in terms of certain collective modes of the strongly coupled many body system, which we define in this work. In holography, these modes are spatial analogues of quasinormal modes, which are known to be responsible for universal aspects of relaxation of time dependent systems. These modes can be both hydrodynamical or non-hydrodynamical in origin. The decay leng…
