Interaction quench in the Hubbard model

Motivated by recent experiments in ultracold atomic gases that explore the nonequilibrium dynamics of interacting quantum many-body systems, we investigate the opposite limit of Landau's Fermi-liquid paradigm: We study a Hubbard model with a sudden interaction quench, that is, the interaction is switched on at time t=0. Using the flow equation method, we are able to study the real time dynamics for weak interaction U in a systematic expansion and find three clearly separated time regimes: (i) An initial buildup of correlations where the quasiparticles are formed. (ii) An intermediate quasi-steady regime resembling a zero temperature Fermi liquid with a nonequilibrium quasiparticle distribution function. (iii) The long-time limit described by a quantum Boltzmann equation leading to thermalization of the momentum distribution function with a temperature T proportional, variantU.     

Quantum transport through anisotropic molecular magnets: Hubbard Green function approach

We extend the Green function approach to quantum transport through an anisotropic molecular magnet system with the help of Hubbard operators. Based on the single molecular magnet model, we reformulate the large spin and the total Hamiltonian in the language of Hubbard operators and obtain analytical expressions of the retarded Green function in sequential tunneling and Kondo regimes. In addition to this, we show the connection of our method to the master equation method in sequential regime and discuss a simple isotropic case in Kondo regime, in which we find a three-peak Kondo structure, a feature characterizing the isotropic exchange interaction between the localized electron and large spin.     

Compressibility divergence and the finite temperature Mott transition

In the context of the dynamical mean-field theory (DMFT) of the Hubbard model, we study the behavior of the compressibility near the density driven Mott transition at finite temperatures. We demonstrate this divergence using DMFT and quantum Monte Carlo simulations in the one-band and the two-band Hubbard model. We supplement this result with considerations based on the Landau theory framework, and discuss the relevance of our results to the alpha-gamma end point in cerium.     

On the density of states for the Hubbard model: Pseudo-particle Keldysh diagram method—an alternative to DMFT?

It is shown how to construct Keldysh diagram technique for pseudo-particle approach to the Hubbard model. We propose self-consistent equations for pseudo particle and electron Green’s functions in Keldysh diagram technique. Nonlocal effects (spatial dispersion) are included in single impurity problem in this method. Thus we can get rid of the artificial central peak (of Kondo type) in the density of states which is inevitable in Dynamical Mean Field Theory (DMFT). The changes in the density of states for 2D Hubbard model due to variation of Coulomb repulsion U and electron concentration are analyzed.     

Optically driven Mott‐Hubbard systems out of thermodynamic equilibrium

We consider the Hubbard model at half filling, driven by an external, stationary laser field. This stationary, but periodic in time, electromagnetic field couples to the charge current, i.e. it induces an extra contribution to the hopping amplitude in the Hubbard Hamiltonian (photo‐induced hopping). We generalize the dynamical mean‐field theory (DMFT) for nonequilibrium with periodic‐in‐time external fields, using a Floquet mode representation and the Keldysh formalism. We calculate the non‐equilibrium electron distribution function, the density of states and the optical DC conductivity in the presence of the external laser field for laser frequencies above and below the Mott‐Hubbard gap. The results demonstrate that the system exhibits an insulator‐metal transition as the frequency of the external field is increased and exceeds the Mott‐Hubbard gap. This corresponds to photo‐induced excitations into the upper Hubbard band.     

Number-resolved master equation approach to quantum transport under the self-consistent Born approximation

We construct a particle-number(n)-resolved master equation(ME) approach under the self-consistent Born approximation(SCBA) for quantum transport through mesoscopic systems.The formulation is essentially non-Markovian and incorporates the interplay of the multi-tunneling processes and many-body correlations.The proposed n-SCBA-ME goes beyond the scope of the BornMarkov master equation,being applicable to transport under small bias voltage,in non-Markovian regime and with strong Coulomb correlations.For steady state,it can recover not only the exact result of noninteracting transport under arbitrary voltages,but also the challenging nonequilibrium Kondo efect.Moreover,the n-SCBA-ME approach is efcient for the study of shot noise.We demonstrate the application by a couple of representative examples,including particularly the nonequilibrium Kondo system.     

Number-resolved master equation approach to quantum measurement and quantum transport

In addition to the well-known Landauer–Büttiker scattering theory and the nonequilibrium Green’s function technique for mesoscopic transports, an alternative (and very useful) scheme is quantum master equation approach. In this article, we review the particle-number (n)-resolved master equation (n-ME) approach and its systematic applications in quantum measurement and quantum transport problems. The n-ME contains rich dynamical information, allowing efficient study of topics such as shot noise and full counting statistics analysis. Moreover, we also review a newly developed master equation approach (and its n-resolved version) under self-consistent Born approximation. The application potential of this new approach is critically examined via its ability to recover the exact results for noninteracting systems under arbitrary voltage and in presence of strong quantum interference, and the challenging non-equilibrium Kondo effect.     

Fast multi-orbital equation of motion impurity solver for dynamical mean field theory

We propose a fast multi-orbital impurity solver for dynamical mean field theory (DMFT). Our DMFT solver is based on the equations of motion (EOMs) for local Green's functions and is constructed by generalizing from the single-orbital case to the multi-orbital case with the inclusion of the inter-orbital hybridizations and applying a mean field approximation to the inter-orbital Coulomb interactions. The two-orbital Hubbard model is studied using this impurity solver within a large range of parameters. The Mott metal-insulator transition and the quasiparticle peak are well described. A comparison of the EOM method with the quantum Monte Carlo method is made for the two-orbital Hubbard model and good agreement is obtained. The developed method hence holds promise as a fast DMFT impurity solver in studies of strongly correlated systems.     

Nonequilibrium Shot Noise Spectrum Through a Quantum Dot in the Kondo Regime:A Master Equation Approach under Self-Consistent Born Approximation

We construct a number(n)-resolved master equation(ME)approach under self-consistent Born approximation(SCBA)for noise spectrum calculation.The formulation is essentially non-Markovian and incorporates properly the interlay of the multi-tunneling processes and many-body correlations.We apply this approach to the challenging nonequilibrium Kondo system and predict a profound nonequilibrium Kondo signature in the shot noise spectrum.The proposed n-SCBA-ME scheme goes completely beyond the scope of the Born-Markovian master equation approach,in the sense of being applicable to the shot noise of transport under small bias voltage,in non-Markovian regime,and with strong Coulomb correlations as favorably demonstrated in the nonequilibrium Kondo system.     

Peculiarities of the electron spectrum and metal-insulator transition in the strong correlation limit

Green’s function in the paramagnetic phase of the Hubbard model with strong electron correlations is calculated by the many-electron operators method. The density of states pattern is considered in the case of half-filling (metal-insulator transition) and in the doped case. The effect of the low-temperature Kondo scattering on the energy spectrum is analyzed, and the results are compared with the results of the dynamical mean-field theory (DMFT).     

Consistent LDA’ + DMFT approach to the electronic structure of transition metal oxides: Charge transfer insulators and correlated metals

We discuss the recently proposed LDA’ + DMFT approach providing a consistent parameter-free treatment of the so-called double counting problem arising within the LDA + DMFT hybrid computational method for realistic strongly correlated materials. In this approach, the local exchange-correlation portion of the electron-electron interaction is excluded from self-consistent LDA calculations for strongly correlated electronic shells, e.g., d-states of transition metal compounds. Then, the corresponding double-counting term in the LDA’ + DMFT Hamiltonian is consistently set in the local Hartree (fully localized limit, FLL) form of the Hubbard model interaction term. We present the results of extensive LDA’ + DMFT calculations of densities of states, spectral densities, and optical conductivity for most typical representatives of two wide classes of strongly correlated systems in the paramagnetic phase: charge transfer insulators (MnO, CoO, and NiO) and strongly correlated metals (SrVO₃ and Sr₂RuO₄). It is shown that for NiO and CoO systems, the LDA’ + DMFT approach qualitatively improves the conventional LDA + DMFT results with the FLL type of double counting, where CoO and NiO were obtained to be metals. Our calculations also include transition-metal 4s-states located near the Fermi level, missed in previous LDA + DMFT studies of these monoxides. General agreement with optical and the X-ray experiments is obtained. For strongly correlated metals, the LDA’ + DMFT results agree well with the earlier LDA + DMFT calculations and existing experiments. However, in general, LDA’ + DMFT results give better quantitative agreement with experimental data for band gap sizes and oxygen-state positions compared to the conventional LDA + DMFT method.     

A multi-orbital iterated perturbation theory for model Hamiltonians and real material-specific calculations of correlated systems

The dynamical mean field theory (DMFT) has emerged as one of the most importantframeworks for theoretical investigations of strongly correlated lattice models and realmaterial systems. Within DMFT, a lattice model can be mapped onto the problem of amagnetic impurity embedded in a self-consistently determined bath. The solution of thisimpurity problem is the most challenging step in this framework. The available numericallyexact methods such as quantum Monte Carlo, numerical renormalization group or exactdiagonalization are naturally unbiased and accurate, but are computationally expensive.Thus, approximate methods, based e.g. on diagrammatic perturbation theory have gainedsubstantial importance. Although such methods are not always reliable in various parameterregimes such as in the proximity of phase transitions or for strong coupling, theadvantages they offer, in terms of being computationally inexpensive, with real frequencyoutput at zero and finite temperatures, compensate for their deficiencies and offer aquick, qualitative analysis of the system behavior. In this work, we have developed such amethod, that can be classified as a multi-orbital iterated perturbation theory (MO-IPT) tostudy N-folddegenerate and non degenerate Anderson impurity models. As applications of the solver, wehave embedded the MO-IPT within DMFT and explored lattice models like the single orbitalHubbard model, covalent band insulator and the multi-orbital Hubbard model fordensity-density type interactions in different parameter regimes. The Hund’s couplingeffects in case of multiple orbitals is also studied. The limitations and quality ofresults are gauged through extensive comparison with data from the numerically exactcontinuous time quantum Monte Carlo method (CTQMC). In the case of the single orbitalHubbard model, covalent band insulators and non degenerate multi-orbital Hubbard models,we obtained an excellent agreement between the Matsubara self-energies of MO-IPT andCTQMC. But for the degenerate multi-orbital Hubbard model, we observe that the agreementwith CTQMC results gets better as we move away from particle-hole symmetry. We have alsointegrated MO-IPT+DMFT with density functional theory based electronic structure methodsto study real material systems. As a test case, we have studied the classic, stronglycorrelated electronic material, SrVO₃. A comparison of density of states and photo emissionspectrum (PES) with results obtained from different impurity solvers and experimentsyields good agreement.     

The exact Schrieffer–Wolff transformation

The effective s–d spin interaction is derived exactly for the single-impurity Anderson model via a unitary transformation. This unitary transformation was calculated up to infinite order and no restrictions were imposed upon the coefficients of the Hubbard interaction and the hybridization. We also discuss briefly the impact of the obtained result on the magnetic properties of several Kondo compounds. This will shed new light on the understanding of the competition between the Kondo effect and the Ruderman–Kittel–Kasuya–Yosida interaction and reinterpret the Doniach diagram.     

Many-body quantum electrodynamics networks: Non-equilibrium condensed matter physics with light

We review recent developments regarding the quantum dynamics and many-body physics with light, in superconducting circuits and Josephson analogues, by analogy with atomic physics. We start with quantum impurity models addressing dissipative and driven systems. Both theorists and experimentalists are making efforts towards the characterization of these non-equilibrium quantum systems. We show how Josephson junction systems can implement the equivalent of the Kondo effect with microwave photons. The Kondo effect can be characterized by a renormalized light frequency and a peak in the Rayleigh elastic transmission of a photon. We also address the physics of hybrid systems comprising mesoscopic quantum dot devices coupled with an electromagnetic resonator. Then, we discuss extensions to Quantum Electrodynamics (QED) Networks allowing one to engineer the Jaynes–Cummings lattice and Rabi lattice models through the presence of superconducting qubits in the cavities. This opens the door to novel many-body physics with light out of equilibrium, in relation with the Mott–superfluid transition observed with ultra-cold atoms in optical lattices. Then, we summarize recent theoretical predictions for realizing topological phases with light. Synthetic gauge fields and spin–orbit couplings have been successfully implemented in quantum materials and with ultra-cold atoms in optical lattices — using time-dependent Floquet perturbations periodic in time, for example — as well as in photonic lattice systems. Finally, we discuss the Josephson effect related to Bose–Hubbard models in ladder and two-dimensional geometries, producing phase coherence and Meissner currents. The Bose–Hubbard model is related to the Jaynes–Cummings lattice model in the large detuning limit between light and matter (the superconducting qubits). In the presence of synthetic gauge fields, we show that Meissner currents subsist in an insulating Mott phase.     

Nonequilibrium Keldysh formalism for interacting leads—Application to quantum dot transport driven by spin bias

The conductance through a mesoscopic system of interacting electrons coupled to two adjacent leads is conventionally derived via the Keldysh nonequilibrium Green’s function technique, in the limit of noninteracting leads [Y. Meir, N.S. Wingreen, Phys. Rev. Lett. 68 (1992) 2512]. We extend the standard formalism to cater for a quantum dot system with Coulombic interactions between the quantum dot and the leads. The general current expression is obtained by considering the equation of motion of the time-ordered Green’s function of the system. The nonequilibrium effects of the interacting leads are then incorporated by determining the contour-ordered Green’s function over the Keldysh loop and applying Langreth’s theorem. The dot–lead interactions significantly increase the height of the Kondo peaks in density of states of the quantum dot. This translates into two Kondo peaks in the spin differential conductance when the magnitude of the spin bias equals that of the Zeeman splitting. There also exists a plateau in the charge differential conductance due to the combined effect of spin bias and the Zeeman splitting. The low-bias conductance plateau with sharp edges is also a characteristic of the Kondo effect. The conductance plateau disappears for the case of asymmetric dot–lead interaction.     

Scaling and decoherence in the nonequilibrium Kondo model

We study the Kondo effect in quantum dots in an out-of-equilibrium state due to an applied dc-voltage bias. Using the method of infinitesimal unitary transformations ("flow equations"), we develop a perturbative scaling picture that naturally contains both equilibrium coherence and nonequilibrium decoherence effects. This framework allows one to study the competition between Kondo effect and current-induced decoherence, and it establishes a large regime dominated by single-channel Kondo physics for asymmetrically coupled quantum dots.     

First-principles approach to the electronic structure of strongly correlated systems: combining the GW approximation and dynamical mean-field theory

We propose a dynamical mean-field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean-field theory, which enables one to treat strong interaction effects. It avoids the conceptual problems inherent to conventional "LDA+DMFT," such as Hubbard interaction parameters and double-counting terms. We apply a simplified version of the approach to the electronic structure of nickel and find encouraging results.     

Violation of the Fluctuation-Dissipation Theorem and Heating Effects in the Time-Dependent Kondo Model

The fluctuation-dissipation theorem (FDT) plays a fundamental role in understanding quantum many-body problems. However, its applicability is limited to equilibrium systems and it does in general not hold in nonequilibrium situations. This violation of the FDT is an important tool for studying nonequilibrium physics. In this paper we present results for the violation of the FDT in the Kondo model where the impurity spin is frozen for all negative times, and set free to relax at positive times. We derive exact analytical results at the Toulouse point, and results within a controlled approximation in the Kondo limit, which allow us to study the FDT violation on all time scales. A measure of the FDT violation is provided by the effective temperature, which shows initial heating effects after switching on the perturbation, and then exponential cooling to zero temperature as the Kondo system reaches equilibrium.