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arXiv:1603.07177 · Physical review. B./Physical review. B

Nonequilibrium self-energy functional approach to the dynamical Mott transition

Felix Hofmann, Martin Eckstein, Michael Potthoff

Published Jun 2, 2016• 9 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1103/physrevb.93.235104

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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.
We study the out-of-equilibrium dynamics of the fermionic Hubbard model induced by a linear ramp of the repulsive interaction UUU from the metallic state through the Mott transition. To this extent, we use a time-dependent Gutzwiller variational method and complement this analysis with the inclusion of quantum fluctuations at the leading order, in the framework of a Z2{Z}_{2}Z2​ slave-spin theory. We discuss the dynamics during the ramp and the issue of adiabaticity through the scaling of the excitation energy with the ramp duration $\ensuremath{\tau}$. In addition, we study the dynamics for time scales longer than the ramp time, when the system is again isolated and the total energy conserved. We establish the existence of a dynamical phase transition analogous to the one present in the sudden quench case and discuss its properties as a function of final interaction and ramp duration. Finally, we discuss the role of quantum fluctuations on the mean-field dynamics for both long ramps, where spin-wave theory is sufficient, and for very short ramps, where a self-consistent treatment of quantum fluctuations is required in order to obtain relaxation.
We study the nonequilibrium dynamics in the fermionic Hubbard model after a sudden change of the interaction strength. To this scope, we introduce a time-dependent variational approach in the spirit of the Gutzwiller ansatz. At the saddle-point approximation, we find at half filling a sharp transition between two different regimes of small and large coherent oscillations, separated by a critical line of quenches where the system is found to relax. Any finite doping washes out the transition, leaving aside just a sharp crossover. In order to investigate the role of quantum fluctuations, we map the model onto an auxiliary quantum Ising model in a transverse field coupled to free fermionic quasiparticles. Remarkably, the Gutzwiller approximation turns out to correspond to the mean-field decoupling of this model in the limit of infinite coordination lattices. The advantage is that we can go beyond mean field and include Gaussian fluctuations around the non-equilibrium mean-field dynamics. Unlike at equilibrium, we find that quantum fluctuations become massless and eventually unstable before the mean-field dynamical critical line, which suggests they could even alter qualitatively the mean-field scenario.
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 self-energy functional theory (SFT) is generalized to describe the real-time dynamics of correlated lattice-fermion models far from thermal equilibrium. This is achieved by starting from a reformulation of the original equilibrium theory in terms of double-time Green's functions on the Keldysh-Matsubara contour. With the help of a generalized Luttinger-Ward functional, we construct a functional $\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{\ensuremath{\Omega}}[\ensuremath{\Sigma}]$ which is stationary at the physical (nonequilibrium) self-energy $\ensuremath{\Sigma}$ and which yields the grand potential of the initial thermal state $\ensuremath{\Omega}$ at the physical point. Nonperturbative approximations can be defined by specifying a reference system that serves to generate trial self-energies. These self-energies are varied by varying the reference system's one-particle parameters on the Keldysh-Matsubara contour. In the case of thermal equilibrium, this approach reduces to the conventional SFT. Contrary to the equilibrium theory, however, ``unphysical'' variations, i.e., variations that are different on the upper and the lower branches of the Keldysh contour, must be considered to fix the time dependence of the optimal physical parameters via the variational principle. Functional derivatives in the nonequilibrium SFT Euler equation are carried out analytically to derive conditional equations for the variational parameters that are accessible to a numerical evaluation via a time-propagation scheme. Approximations constructed by means of the nonequilibrium SFT are shown to be inherently causal, internally consistent, and to respect macroscopic conservation laws resulting from gauge symmetries of the Hamiltonian. This comprises the nonequilibrium dynamical mean-field theory but also dynamical-impurity and variational-cluster approximations that are specified by reference systems with a finite number of degrees of freedom. In this way, nonperturbative and consistent approximations can be set up, the numerical evaluation of which is accessible to an exact-diagonalization approach.
The variational cluster approach (VCA) is applied to the one-dimensional Hubbard model at zero temperature using clusters (chains) of up to ten sites with full diagonalization and the Lanczos method as cluster solver. Within the framework of the self-energy-functional theory (SFT), different cluster reference systems with and without bath degrees of freedom, in different topologies and with different sets of variational parameters, are considered. Static and one-particle dynamical quantities are calculated for half-filling as a function of UUU as well as for fixed UUU as a function of the chemical potential to study the interaction- and filling-dependent metal-insulator (Mott) transition. The recently developed QQQ-matrix technique is used to compute the SFT grand potential. For benchmarking purposes we compare the VCA results with exact results available from the Bethe ansatz, with essentially exact dynamical density-matrix renormalization-group data, with (cellular) dynamical mean-field theory and full diagonalization of isolated Hubbard chains. Several issues are discussed including convergence of the results with cluster size, the ability of cluster approaches to access the critical regime of the Mott transition, efficiency in the optimization of correlated-site vs bath-site parameters, and of multidimensional parameter optimization. We also study the role of bath sites for the description of excitation properties and as charge reservoirs for the description of filling dependencies. The VCA turns out to be a computationally cheap method which is competitive with established cluster approaches.
Correlated electron systems represent a wide class of materials which at equilibrium display fascinating properties. Several recent experimental breakthroughs in the field of femtosecond spectroscopy and cold atomic gases allow nowadays to investigate the real time dynamics of these many-body quantum systems. Since strongly correlated systems usually escape single particle approaches, the theoretical study of their dynamics constitutes a formidable problem which necessitates the development of novel techniques. In this Thesis we investigate the out-of-equilibrium physics of simple paradigmatic models that are believed to capture some essential physics of interacting fermions by means of the time dependent extension of the Gutzwiller Variational Approach. After an introductory Chapter on the recent results in this field, in Chapter 2 we present the Gutzwiller Approach in-and-out of equilibrium. In Chapter 3 we investigate the dynamics for the single band Hubbard model after a linear ramp of the Coulomb interaction. We will show that a dynamical transition appears for any duration of the ramp; this dynamical point is adiabatically connected to the zero temperature Metal-to-Insulator transition. We will then consider the role of quantum fluctuations beyond mean field. In Chapter 4 we consider the dynamics of an initial antiferromagnetic state under a quench of the interaction in the single band fermionic Hubbard model. We will show that non-thermal ordered states survive more than expected and that two different nonequilibrium antiferromagnets can be distinguished. Finally in Chapter 5 we will consider a two-band Hubbard model which we believe captures the main physics of the paradigmatic compound vanadium sesquioxide, V2 O3 . After an investigation of the equilibrium properties for this model, we will provide evidences that non-thermal metallic phases can emerge upon an excitation of a Mott insulator.