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arXiv:0911.0184 · Physical Review B

Real-time dynamics in quantum impurity models with diagrammatic Monte Carlo

Marco Schirò

Published Feb 26, 2010• 72 citations
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Abstract

We extend the recently developed real-time diagrammatic Monte Carlo method, in its hybridization expansion formulation, to the full Kadanoff-Baym-Keldysh contour. This allows us to study real-time dynamics in correlated impurity models starting from an arbitrary, even interacting, initial density matrix. As a proof of concept, we apply the algorithm to study the nonequilibrium dynamics after a local quantum quench in the Anderson impurity model. Being a completely general approach to real-time dynamics in quantum impurity models, it can be used as a solver for nonequilibrium dynamical mean field theory.

DOI
10.1103/physrevb.81.085126

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We extend the recently developed real-time diagrammatic Monte Carlo method, in its hybridization expansion formulation, to the full Kadanoff-Baym-Keldysh contour. This allows us to study real-time dynamics in correlated impurity models starting from an arbitrary, even interacting, initial density matrix. As a proof of concept, we apply the algorithm to study the nonequilibrium dynamics after a local quantum quench in the Anderson impurity model. Being a completely general approach to real-time dynamics in quantum impurity models, it can be used as a solver for nonequilibrium dynamical mean field theory.
We develop a diagrammatic Monte Carlo method for the real-time dynamics of dissipative quantum impurity models. These are small open quantum systems with interaction and local Markovian dissipation, coupled to a large quantum bath. Our algorithm samples the hybridization expansion formulated on a single real-time contour, rather than on the double Keldysh one, as it naturally arises in the thermofield/vectorized representation of the Lindblad dynamics. We show that local Markovian dissipation generally helps the convergence of the diagrammatic Monte Carlo sampling by reducing the sign problem, thus allowing to reach longer timescales as compared to the conventional unitary case. We apply our method to an Anderson impurity model in the presence of local dephasing and discuss its effect on the charge and spin dynamics of the impurity.
We propose a numerically exact approach to nonequilibrium real-time dynamics that is applicable to quantum impurity models coupled to biased noninteracting leads, such as those relevant to quantum transport in nanoscale devices. The method is based on a diagrammatic Monte Carlo sampling of the real-time perturbation theory along the Keldysh contour. We benchmark the method on a noninteracting resonant-level model and, as a first nontrivial application, we study zero-temperature nonequilibrium transport through a vibrating molecule.
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 present optimized implementations of the weak-coupling continuous-time Monte Carlo method defined for nonequilibrium problems on the Keldysh contour. We describe and compare two methods of preparing the system before beginning the real-time calculation: the ``interaction quench'' and the ``voltage quench,'' which are found to be suitable for large and small voltage biases, respectively. We also discuss technical optimizations which increase the efficiency of the real-time measurements. The methods allow the accurate simulation of transport through quantum dots over wider interaction ranges and longer times than have heretofore been possible. The current-voltage characteristics of the particle-hole symmetric Anderson-impurity model is presented for interactions UUU up to ten times the intrinsic level width $\ensuremath{\Gamma}$. We compare the Monte Carlo results to fourth-order perturbation theory, finding that perturbation theory is accurate up to $U\ensuremath{\approx}4\ensuremath{\Gamma}$ or for a voltage bias $V\ensuremath{\gtrsim}4\ensuremath{\Gamma}$. The interplay of voltage and temperature and the Coulomb blockade conductance regime are studied.
In this work we introduce a modified real-time continuous-time hybridization-expansion quantum Monte Carlo solver for a time-dependent single-orbital Anderson impurity model: CT-1/2-HYB-QMC. In the proposed method the diagrammatic expansion is performed only for one out of the two spin channels, while the resulting effective single-particle problem for the other spin is solved semi-analytically for each expansion diagram. CT-1/2-HYB-QMC alleviates the dynamical sign problem by reducing the order of sampled diagrams and makes it possible to reach twice as long time scales in comparison to the standard CT-HYB method. We illustrate the new solver by calculating an electric current through impurity in paramagnetic and spin-polarized cases.