Recently Han and Heary proposed an approach to steady-state quantum transport through mesoscopic structures, which maps the non-equilibrium problem onto a family of auxiliary quantum impurity systems subject to imaginary voltages. We employ continuous-time quantum Monte-Carlo solvers to calculate accurate imaginary time data for the auxiliary models. The spectral function is obtained from a maximum entropy analytical continuation in both Matsubara frequency and complexified voltage. To enable the analytical continuation we construct a kernel which is compatible with the analytical structure of the theory. While it remains a formidable task to extract reliable spectral functions from this unbiased procedure, particularly for large voltages, our results indicate that the method in principle yields results in agreement with those obtained by other methods.
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.
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…
Directly in the thermodynamic limit, we show how to combine imaginary and real time evolution of tensor networks to efficiently and accurately find the nonequilibrium steady states (NESS) of one-dimensional dissipative quantum lattices governed by the Lindblad master equation. The imaginary time evolution first bypasses any highly correlated portions of the real-time evolution trajectory by directly converging to the weakly correlated subspace of the NESS, after which real time evolution completes the convergence to the NESS with high accuracy. We demonstrate the power of the method with the d…
In the previous paper, we studied the random-mass Dirac fermion in one dimension by using the transfer-matrix methods and by introducing an imaginary vector potential in order to calculate the localization lengths. Especially we considered effects of the nonlocal but short-range correlations of the random mass. In this paper, we shall study effects of the long-range correlations of the random mass especially on the delocalization transition. The results depend on how randomness is introduced in the Dirac mass.
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…
In this work we investigate the spectral and transport properties of a single correlated layer attached to two metallic leads, with particular focus on the low-energy physics. A steady state current is driven across the layer by applying a bias voltage between the leads. Extending previous work we introduce a nonzero temperature in the leads, which enables us to study the influence of quasiparticle excitations on the transport characteristics in detail. Even though the system is clearly three dimensional we obtain current-voltage curves that closely resemble those of single quantum dots. Furth…
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.
We evaluate imaginary time density-density correlation functions for a two-dimensional homogeneous electron gas using the phaseless auxiliary field quantum Monte Carlo method. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems; we present simulations of a number up to 42 correlated fermions in the continuum, using up to 300 plane waves as basis set elements. We discuss the nume…
We discuss the formal relationship between the real-time Keldysh and imaginary-time theory for nonequilibrium in quantum dot systems. The latter can be reformulated using the recently proposed Matsubara voltage approach. We establish general conditions for correct analytic continuation procedure on physical observables, and apply the technique to the calculation of static quantities in steady-state non-equilibrium for a quantum dot subject to a finite bias voltage and external magnetic field. Limitations of the Matsubara voltage approach are also pointed out.
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 …
We investigate models of molecular junctions which constitute minimal Hamiltonians to account for zero-bias-anomaly and the satellite features of inelastic transport by molecular phonons. Through nonlinear transport calculations with the imaginary-time nonequilibrium formalism, a HOMO-LUMO model with Anderson-Holstein interaction is shown to produce co-tunneling conductance peak in the vicinity of Kondo resonance which is mediated by a re-emergent many-body resonance assisted by phonon excitations at bias equal to the phonon frequency. Destruction of the resonance leads to negative-differentia…
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 …
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…
We present a method for investigating the steady-state transport properties of one-dimensional correlated quantum systems. Using a procedure based on our analysis of finite-size effects in a related classical model (LC line) we show that stationary currents can be obtained from transient currents in finite systems driven out of equilibrium. The non-equilibrium dynamics of correlated quantum systems is calculated using the time-evolving block decimation method. To demonstrate our method we determine the full I-V characteristic of the spinless fermion model with nearest-neighbour hopping t_H and…
Recent experimental advances in ultrafast phenomena have triggered renewed interest in the dynamics of correlated quantum systems away from equilibrium. We review nonequilibrium dynamical mean-field theory studies of both the transient and the steady states of a DC field-driven correlated quantum system. In particular, we focus on the nonequilibrium behavior and how it relates to the fluctuation-dissipation theorem. The fluctuation-dissipation theorem emerges as an indicator for how the system thermalizes and for how it reaches a steady state. When the system thermalizes in an infinite tempera…
The imaginary-time Green's function is a building block of various numerical methods for correlated electron systems. Recently, it was shown that a model-independent compact orthogonal representation of the Green's function can be constructed by decomposing its spectral representation. We investigate the performance of this so-called \textit{intermedaite representation} (IR) from several points of view. First, for two simple models, we study the number of coefficients necessary to achieve a given tolerance in expanding the Green's function. We show that the number of coefficients grows only as…
Nonequilibrium properties of correlated quantum matter are being intensively investigated because of the rich interplay between external driving and the many-body correlations. Of particular interest is the nonequilibrium behavior near a quantum critical point (QCP), where the system is delicately balanced between different ground states. We present both an analytical calculation of the nonequilibrium steady-state current in a critical system and experimental results to which the theory is compared. The system is a quantum dot coupled to resistive leads: a spinless resonant level interacting w…
The nonlinear conductance of semiconductor heterostructures and single molecule devices exhibiting Kondo physics has recently attracted attention. We address the observed sample dependence of the measured steady state transport coefficients by considering additional electronic contributions in the effective low-energy model underlying these experiments that are absent in particle-hole symmetric setups. A novel version of the superperturbation theory of Hafermann et al. in terms of dual fermions is developed, which correctly captures the low-temperature behavior. We compare our results with the…
In framework of eigen-functional bosonization method, we introduce an imaginary phase field to uniquely represent electron correlation, and demonstrate that the Landau Fermi liquid theory and the Tomonaga-Luttinger liquid theory can be unified. It is very clear in this framework that the Tomonaga-Luttinger liquid behavior of one-dimensional interacting electron gases originates from their Fermi structure, and the non-Landau-Fermi liquid behavior of 2D interacting electron gases is induced by the long-range electron interaction, while 3D interacting electron gases generally show the Landau Ferm…
A simple and efficient approximation scheme to study electronic transport characteristics of strongly correlated nano devices, molecular junctions or heterostructures out of equilibrium is provided by steady-state cluster perturbation theory. In this work, we improve the starting point of this perturbative, nonequilibrium Green's function based method. Specifically, we employ an improved unperturbed (so-called reference) state $\hatρ^S$, constructed as the steady-state of a quantum master equation within the Born-Markov approximation. This resulting hybrid method inherits beneficial aspects of…
Novel physics arises when strongly correlated system is driven out of equilibrium by external fields. Dramatic changes in physical properties, such as conductivity, are empirically observed in strongly correlated materials under high electric field. In particular, electric-field driven metal-insulator transitions are well-known as the resistive switching effect in a variety of materials, such as VO$_2$, V$_2$O$_3$ and other transition metal oxides. To satisfactorily explain both the phenomenology and its underlying mechanism, it is required to model microscopically the out-of-equilibrium dissi…
A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in the imaginary-time formulation, starting from the infinite-temperature state that is well approximated by a small number of certain random initial states. Lower temperatures are progressively reached by the imaginary-time evolution. The algorithm follows the framework of the quantum transfer matrix and finite-temperature Lanczos methods, but we extends them…
Collective orders and photo-induced phase transitions in quantum matter can evolve on timescales which are orders of magnitude slower than the femtosecond processes related to electronic motion in the solid. Quantum Boltzmann equations can potentially resolve this separation of timescales, but are often constructed within a perturbative framework. Here we derive a quantum Boltzmann equation which only assumes a separation of timescales (taken into account through the gradient approximation for convolutions in time), but is based on a non-perturbative scattering integral, and makes no assumptio…
Quantum dots placed along a vibrating nanotube provide a quantum simulation platform that can directly address the electron-phonon interaction. This offers promising prospects for the search of new quantum materials and the study of strong correlation effects. As this platform is naturally operated by coupling the dots to an electronic reservoir, state preparation is straightforwardly achieved by driving into the steady state. Here we show that for intermediate electron-phonon coupling strength, the system with spin-polarized quantum dots undergoes a Peierls transition into an insulating regim…
A fast time propagation method for nonequilibrium Green's functions based on the generalized Kadanoff--Baym Ansatz (GKBA) is applied to a lattice system with a symmetry-broken equilibrium phase, namely an excitonic insulator. The adiabatic preparation of a correlated symmetry-broken initial state from a Hartree--Fock wave function within GKBA is assessed by comparing with a solution of the imaginary-time Dyson equation. We find that it is possible to reach a symmetry-broken correlated initial state with nonzero excitonic order parameter by the adiabatic switching procedure. We discuss under wh…
Spectral and transmission properties of multiple correlated quantum dots made simple
The Abdus Salam International Centre for Theoretical Physics (ICTP)（阿卜杜斯·萨拉姆国际理论物理中心）；Universidad del País Vasco UPV/EHU（巴斯克大学）；IKERBASQUE, Basque Foundation for Science（伊克尔巴斯基克，巴斯克科学基金会）；Donostia International Physics Center (DIPC)（多诺西亚国际物理中心）
In this minireview we will discuss recent progress in the analytical study of current-carrying non-equilibrium steady states (NESS) that can be constructed in terms of a matrix product ansatz. We will focus on one-dimensional exactly solvable strongly correlated cases, and will study both quantum models, and classical models which are deterministic in the bulk. The only source of classical stochasticity in the time-evolution will come from the boundaries of the system. Physically, these boundaries may be understood as Markovian baths, which drive the current through the system. The examples st…
We address the steady-state behavior of a system consisting of several correlated monoatomic layers sandwiched between two metallic leads under the influence of a bias voltage. In particular, we investigate the effect of the local Hubbard and of the long-range Coulomb interactions on the charge redistribution at the interface. We provide a detailed study of the importance of the various system parameters, like Hubbard $U$, lead-correlated region coupling strength, and the applied voltage on the charge distribution in the correlated region and in the adjacent parts of the leads. Our results are…
The effect of electron-electron scattering on the equilibrium properties of few-electron quantum dots is investigated by means of nonequilibrium Green's functions theory. The ground and equilibrium state is self-consistently computed from the Matsubara (imaginary time) Green's function for the spatially inhomogeneous quantum dot system whose constituent charge carriers are treated as spin-polarized. To include correlations, the Dyson equation is solved, starting from a Hartree-Fock reference state, within a conserving (second order) self-energy approximation where direct and exchange contribut…
We study a non-Hermitian generalization of quantum systems in which an imaginary vector potential is added to the momentum operator. In the tight-binding approximation, we make the hopping energy asymmetric in the Hermitian Hamiltonian. In a previous article, we conjectured that the non-Hermitian critical point where the energy gap vanishes is equal to the inverse correlation length of the Hermitian system and we confirmed the conjecture for two exactly solvable systems. In this article, we present more evidence for the conjecture. We also argue the basis of our conjecture by noting the disper…
We calculate steady-state properties of a strongly correlated quantum dot under voltage bias by means of non-equilibrium Cluster Perturbation Theory and the non-equilibrium Variational Cluster Approach, respectively. Results for the steady-state current are benchmarked against data from accurate Matrix Product State based time evolution. We show that for low to medium interaction strength, non-equilibrium Cluster Perturbation Theory already yields good results, while for higher interaction strength the self-consistent feedback of the non-equilibrium Variational Cluster Approach significantly e…
We present recent advances in understanding of the ground and excited states of the electron-phonon coupled systems obtained by novel methods of Diagrammatic Monte Carlo and Stochastic Optimization, which enable the approximation-free calculation of Matsubara Green function in imaginary times and perform unbiased analytic continuation to real frequencies. We present exact numeric results on the ground state properties, Lehmann spectral function and optical conductivity of different strongly correlated systems: Frohlich polaron, Rashba-Pekar exciton-polaron, pseudo Jahn-Teller polaron, exciton,…
As proposed to describe putative continuous phase transitions between two ordered phases, the deconfined quantum critical point (DQCP) goes beyond the prevalent Landau-Ginzburg-Wilson (LGW) paradigm since its critical theory is not expressed in terms of the order parameters characterizing either state, but involves fractionalized degrees of freedom and an emergent symmetry. So far, great efforts have been spent on its equilibrium properties, but the nonequilibrium properties therein are largely unknown. Here we study the nonequilibrium dynamics of the DQCP via the imaginary-time evolution in t…
We present a mapping of correlated multi-impurity Anderson models to a cluster model coupled to a number of effective conduction bands capturing its essential low-energy physics. The major ingredient is the complex single-particle self energy matrix of the uncorrelated problem that encodes the influence to the host conduction band onto the dynamics of a set of correlated orbitals. While the real part of the self-energy matrix generates an effective hopping between the cluster orbitals, the imaginary part determines the coupling to the effective conduction bands in the mapped model. The rank of…
I derive a dual description of lattice fermions, specifically focusing on the t-J and Hubbard models, that allow diagrammatic techniques to be employed efficiently in the strongly correlated regime, as well as for systems with a restricted Hilbert space. These constructions are based on spin-charge transformation, where the lattice fermions of the original model are mapped onto spins and spin-less fermions. This mapping can then be combined with Popov-Fedotov fermionisation, where the spins are mapped onto lattice fermions with imaginary chemical potential. The resulting models do not contain …
We present a method for the calculation of photoemission spectra in terms of reduced density matrices. We start from the spectral representation of the one-body Green's function G, whose imaginary part is related to photoemission spectra, and we introduce a frequency-dependent effective energy that accounts for all the poles of G. Simple approximations to this effective energy give accurate spectra in model systems in the weak as well as strong correlation regime. In real systems reduced density matrices can be obtained from reduced density-matrix functional theory. Here we use this approach t…
Nonequilibrium quantum dynamics can give rise to the emergence of novel steady states. We propose a scheme for driving an initially uncorrelated thermal state to generate customized correlation functions by determining and reverse engineering the steady-state two-point functions for a class of Markov processes. We also extend the formalism to the calculation of four-point functions. We then apply our method to generating power-law correlated fermionic Green's functions. Furthermore, we find that the power-law patterns emerge at much shorter times than the convergence to the steady state, at wh…
Dynamical mean-field theory is generalized to solve the nonequilibrium Keldysh boundary problem: a system is started in equilibrium at a temperature T=0.1, a uniform electric field is turned on at t=0, and the system is monitored as it approaches the steady state. The focus here is on the Bloch oscillations of the current and how they decay after their initial appearance near t=0. The system is evolved out to the longest time allowed by our computational resources--in most cases we are unable to reach the steady state. The strongly correlated material is modeled by the spinless Falicov-Kimball…
We present improvements of a recently introduced numerical method [Arrigoni etal, 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 non-equilibrium generalization of exact diagonalization based dynamical mean-field theory (DMFT). The key modification for the non-equilibrium situation consists in addressing the DMFT impurity problem within an auxiliary system consisting of the correlated impurity, $N_b$ uncorrelated bath sites and two Markovian environments (sink and reservoir).…
This thesis describes several topics related to finite temperature studies of strongly correlated systems: finite temperature density matrix embedding theory (FT-DMET), finite temperature metal-insulator transition, and quantum algorithms including quantum imaginary time evolution (QITE), quantum Lanczos (QLanczos), and quantum minimally entangled typical thermal states (QMETTS) algorithms. While the absolute zero temperature is not reachable, studies of physical and chemical problems at finite temperatures, especially at low temperature, is essential for understanding the quantum behaviors of…
We present a numerical method for the study of correlated quantum impurity problems out of equilibrium, which is particularly suited to address steady state properties within Dynamical Mean Field Theory. The approach, recently introduced in [Arrigoni et al., Phys. Rev. Lett. 110, 086403 (2013)], is based upon a mapping of the original impurity problem onto an auxiliary open quantum system, consisting of the interacting impurity coupled to bath sites as well as to a Markovian environment. The dynamics of the auxiliary system is governed by a Lindblad master equation whose parameters are used to…
We investigate nonlinear thermoelectric transport through quantum impurity systems with strong on-site interactions. We show that the steady-state transport through interacting quantum impurities in contact with electron reservoirs at significantly different temperatures can be captured by an effective-equilibrium density matrix, expressed compactly in terms of the Lippmann-Schwinger operators of the system. In addition, the reservoirs can be maintained at arbitrary chemical potentials. The interplay between the temperature gradient and bias voltage gives rise to a non-trivial breaking of part…
The accurate theoretical description of the dynamic properties of correlated quantum many-body systems such as the dynamic structure factor $S(\mathbf{q},ω)$ constitutes an important task in many fields. Unfortunately, highly accurate quantum Monte Carlo methods are usually restricted to the imaginary time domain, and the analytic continuation of the imaginary time density--density correlation function $F(\mathbf{q},τ)$ to real frequencies is a notoriously hard problem. In this work, we argue that no such analytic continuation is required as $F(\mathbf{q},τ)$ contains, by definition, the same …
New boundary bound states (BBS) are found of an integrable model with the magnetic impurities located at the edges of an open Heisenberg spin chain. These bound states carry the real energy and are formed by three or five imaginary modes of the rapidities. These imaginary modes of the rapidities give the non-zero antisymmetric wave functions and the moments of the centers of the bound states are zero. It means that these bound states are arisen by the magnetic impurities and localized at the edges of the correlated system. The Kondo screening occurs for the antiferromagnetic spin chain with th…
Strongly correlated systems of fermions have a number of exciting collective properties. Among them, the creation of a lattice that is occupied by doublons, i.e. two quantum particles with opposite spins, offers interesting electronic properties. In the past a variety of methods have been proposed to control doublon formation, both, spatially and temporally. Here, a novel mechanism is proposed and verified by exact diagonalization and nonequilibrium Green functions simulations---fermionic doublon creation by the impact of energetic ions. We report the formation of a nonequilibrium steady state…
We investigate the dynamics of a strongly correlated quantum dot system in the mixed valence regime based on the hierarchical equations of motion (HEOM) approach. The transient and steady state transport properties after a quantum quench from equilibration by rapidly applying a bias voltage in a range of temperature below and above the Kondo temperature are described. We find that the time-dependent current exhibits a linear response behavior for weak bias voltage and outside of the linear response regime for larger bias voltage due to the transition of the voltage dependent quantum dot occupa…
A projected entangled pair state (PEPS) with ancillas can be evolved in imaginary time to obtain thermal states of a strongly correlated quantum system on a 2D lattice. Every application of a Suzuki-Trotter gate multiplies the PEPS bond dimension $D$ by a factor $k$. It has to be renormalized back to the original $D$. In order to preserve the accuracy of the Suzuki-Trotter (S-T) decomposition, the renormalization has in principle to take into account full environment made of the new tensors with the bond dimension $k\times D$. Here we propose a self-consistent renormalization procedure operati…
