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arXiv:0910.5674 · Physical Review B

Interaction quench in the Hubbard model: Relaxation of the spectral function and the optical conductivity

Martin Eckstein, Marcus Kollar, Philipp Werner

Published Mar 22, 2010• 151 citations
arXivHTMLPDF

Abstract

We use nonequilibrium dynamical mean-field theory in combination with a recently developed Quantum Monte Carlo impurity solver to study the real-time dynamics of a Hubbard model which is driven out of equilibrium by a sudden increase in the on-site repulsion $U$. We discuss the implementation of the self-consistency procedure and some important technical improvements of the QMC method. The exact numerical solution is compared to iterated perturbation theory, which is found to produce accurate results only for weak interaction or short times. Furthermore, we calculate the spectral functions and the optical conductivity from a Fourier transform on the finite Keldysh contour, for which the numerically accessible time scales allow to resolve the formation of Hubbard bands and a gap in the strongly interacting regime. The spectral function, and all one-particle quantities that can be calculated from it, thermalize rapidly at the transition between qualitatively different weak- and strong-coupling relaxation regimes.

DOI
10.1103/physrevb.81.115131

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We use nonequilibrium dynamical mean-field theory in combination with a recently developed Quantum Monte Carlo impurity solver to study the real-time dynamics of a Hubbard model which is driven out of equilibrium by a sudden increase in the on-site repulsion UUU. We discuss the implementation of the self-consistency procedure and some important technical improvements of the QMC method. The exact numerical solution is compared to iterated perturbation theory, which is found to produce accurate results only for weak interaction or short times. Furthermore, we calculate the spectral functions and the optical conductivity from a Fourier transform on the finite Keldysh contour, for which the numerically accessible time scales allow to resolve the formation of Hubbard bands and a gap in the strongly interacting regime. The spectral function, and all one-particle quantities that can be calculated from it, thermalize rapidly at the transition between qualitatively different weak- and strong-coupling relaxation regimes.
The real-time dynamics of the Fermi-Hubbard model, driven out of equilibrium by quenching or ramping the interaction parameter, is studied within the framework of the nonequilibrium self-energy functional theory. A dynamical impurity approximation with a single auxiliary bath site is considered as a reference system, and the time-dependent hybridization is optimized as prescribed by the variational principle. The dynamical two-site approximation turns out to be useful to study the real-time dynamics on short and intermediate time scales. Depending on the strength of the interaction in the final state, two qualitatively different response regimes are observed. For both weak and strong couplings, qualitative agreement with previous results of nonequilibrium dynamical mean-field theory is found. The two regimes are sharply separated by a critical point at which the low-energy bath degree of freedom decouples in the course of time. We trace the dependence of the critical interaction of the dynamical Mott transition on the duration of the interaction ramp from sudden quenches to adiabatic dynamics and therewith link the dynamical to the equilibrium Mott transition.
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 coupling or gate quench are studied. This representation is shown to contain additional information about the dot's population dynamics. Further, we show that the voltage-dependent differential conductance gives a reasonable qualitative estimate of the equilibrium spectral function, but significant qualitative differences are found including incorrect trends and spurious temperature dependent effects.
This work is motivated by the fact that the investigation of non-equilibrium phenomena in strongly correlated electron systems has developed into one of the most active and exciting branches of condensed matter physics as it provides rich new insights that could not be obtained from the study of equilibrium situations. However, a theoretical description of those phenomena is missing. Therefore, in this thesis, we develop a numerical method that can be used to study two minimal models -- the Hubbard model and the Anderson impurity model with general parameter range and time dependence. We begin by introducing the theoretical framework and the general features of the Hubbard model. We then describe the dynamical mean field theory (DMFT), which was first invented by Georges in 1992. It provides a feasible way to approach strongly correlated electron systems and reduces the complexity of the calculations via a mapping of lattice models onto quantum impurity models subject to a self-consistency condition. We employ the non-equilibrium extension of DMFT and map the Hubbard model to the single impurity Anderson model (SIAM). Since the fundamental component of the DMFT method is a solver of the single impurity Anderson model, we continue with a description of the formalism to study the real-time dynamics of the impurity model staring at its thermal equilibrium state. We utilize the non-equilibrium strong-coupling perturbation theory and derive semi-analytical approximation methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA). We then use the Quantum Monte-Carlo method (QMC) as a numerically exact method and present proper measurements of local observables, current and Green's functions. We perform simulations of the current after a quantum quench from equilibrium by rapidly applying a bias voltage in a wide range of initial temperatures. The current exhibits short equilibrium times and saturates upon the decrease of temperature at all times, indicating Kondo behavior both in the transient regime and in the steady state. However, this bare QMC solver suffers from a dynamical sign problem for long time propagations. To overcome the limitations of this bare treatment, we introduce the ``Inchworm algorithm'', based on iteratively reusing the information obtained in previous steps to extend the propagation to longer times and stabilize the calculations. We show that this algorithm greatly reduces the required order for each simulation and re-scales the exponential challenge to quadratic in time. We introduce a method to compute Green's functions, spectral functions, and currents for inchworm Monte Carlo and show how systematic error assessments in real time can be obtained. We illustrate the capabilities of the algorithm with a study of the behavior of quantum impurities after an instantaneous voltage quench from a thermal equilibrium state. We conclude with the applications of the unbiased inchworm impurity solver to DMFT calculations. We employ the methods for a study of the one-band paramagnetic Hubbard model on the Bethe lattice in equilibrium, where the DMFT approximation becomes exact. We begin with a brief introduction of the Mott metal insulator phase diagram. We present the results of both real time Green's functions and spectral functions from our nonequilibrium calculations. We observe the metal-insulator crossover as the on-site interaction is increased and the formation of a quasi-particle peak as the temperature is lowered. We also illustrate the convergence of our algorithms in different aspects.
We calculate the momentum dependent spectral function of the Bose-Hubbard model on a simple cubic lattice in three dimensions within the bosonic dynamical mean-field theory (B-DMFT). The continuous-time quantum Monte Carlo method is used to solve the self-consistent B-DMFT equations together with the maximum entropy method for the analytic continuation to real frequencies. Results for weak, intermediate, and strong interactions are presented. In the limit of weak and strong interactions very good agreement with results obtained by perturbation theory is found. By contrast, at intermediate interactions the results differ significantly, indicating that in this regime perturbative methods fail to describe the dynamics of interacting bosons.
The optical conductivity contains information about energy absorption and the underlying physical processes. In finite-dimensional systems, vertex corrections to the bare bubble need to be considered, which is a computationally challenging task. Recent numerical studies showed that in the weak-coupling limit, near an ordering instability with wave-vector $\ensuremath{\pi}$, the vertical ladder describing particle-hole pairs interacting via the exchange of this wave vector becomes the dominant vertex correction. The corresponding Maki-Thompson-like diagram has been dubbed $\ensuremath{\pi}$-ton. Here we add the $\ensuremath{\pi}$-ton ladder vertex correction to dynamical mean-field theory estimates of the optical conductivity. By performing calculations on the Kadanoff-Baym contour, we reveal the characteristic spectral signatures of the $\ensuremath{\pi}$-tons and their evolution under nonequilibrium conditions. We consider interaction quenches of the weakly correlated Hubbard model near the antiferromagnetic phase boundary and analyze the evolution of the Drude and $\ensuremath{\pi}$-ton features. While the bubble contribution to the optical conductivity is found to thermalize rapidly, after some oscillations with frequencies related to the local spectral function, the $\ensuremath{\pi}$-ton contribution exhibits a slower evolution. We link this observation to the prethermalization phenomenon which has been previously studied in weakly interacting, quenched Hubbard models.
We use nonequilibrium dynamical mean-field theory with iterative perturbation theory as an impurity solver to study the recovery of SU(2) symmetry in real time following a hopping integral parameter quench from a mass-imbalanced to a mass-balanced single-band Hubbard model at half filling. A dynamical order parameter $\ensuremath{\gamma}(t)$ is defined to characterize the evolution of the system towards SU(2) symmetry. By comparing the momentum-dependent occupation from an equilibrium calculation [with the SU(2) symmetric Hamiltonian after the quench at an effective temperature] with the data from our nonequilibrium calculation, we conclude that the SU(2) symmetry recovered state is a thermalized state. Further evidence from the evolution of the density of states supports this conclusion. We find the order parameter in the weak Coulomb interaction regime undergoes an approximate exponential decay. We numerically investigate the interplay of the relevant parameters (initial temperature, Coulomb interaction strength, initial mass-imbalance ratio) and their combined effect on the thermalization behavior. Finally, we study evolution of the order parameter as the hopping parameter is changed with either a linear ramp or a pulse. Our results can be useful in strategies to engineer the relaxation behavior of interacting quantum many-particle systems.