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Non-Equilibrium Time Evolution of an Anderson Quantum Dot in the Kondo Regime

Sebastian Bock

Published Jan 1, 2015• 0 citations
Publisher

Abstract

In this thesis, we use a functional quantum field theoretical approach to investigate the non-equilibrium time evolution of an Anderson quantum dot with the main focus on the Kondo regime. We employ a real-time Keldysh path integral formulation to find an effective action. From the two-particle irreducible effective action, we derive, from the variational principle, the exact real-time Kadanoff–Baym equations of motion for the full propagator. We study these dynamic equations for the single impurity Anderson model, which decribes a quantum dot coupled to two finite-temperature leads. We take the tunnelling to the leads into account exactly. In order to solve the Kadanoff–Baym equations numerically we have to approximate them. For this purpose, we make a non-perturbative approximation by summing an infinite number of Feynman diagrams in the direct (s)-, particle-particle (t)-, particle-hole (u)-, and stu-channels. The aim of our investigation is to analyse the non-equilibrium realtime evolution of the quantum dot after a hybridisation and interaction quench into its stationary state. The main focus is on the narrowing of the Kondo resonance and the formation of the Hubbard side bands. Following on from this, the main achievement is the transient, as well as the stationary electrical current, through the quantum dot and the investigation of the dependence on temperature and magnetic field. We compare our results with other methods, such as functional renormalisation group and iterative sum of path integrals, and find a very good agreement in most situations.

DOI
10.11588/heidok.00018163

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In this thesis, we use a functional quantum field theoretical approach to investigate the non-equilibrium time evolution of an Anderson quantum dot with the main focus on the Kondo regime. We employ a real-time Keldysh path integral formulation to find an effective action. From the two-particle irreducible effective action, we derive, from the variational principle, the exact real-time Kadanoff–Baym equations of motion for the full propagator. We study these dynamic equations for the single impurity Anderson model, which decribes a quantum dot coupled to two finite-temperature leads. We take the tunnelling to the leads into account exactly. In order to solve the Kadanoff–Baym equations numerically we have to approximate them. For this purpose, we make a non-perturbative approximation by summing an infinite number of Feynman diagrams in the direct (s)-, particle-particle (t)-, particle-hole (u)-, and stu-channels. The aim of our investigation is to analyse the non-equilibrium realtime evolution of the quantum dot after a hybridisation and interaction quench into its stationary state. The main focus is on the narrowing of the Kondo resonance and the formation of the Hubbard side bands. Following on from this, the main achievement is the transient, as well as the stationary electrical current, through the quantum dot and the investigation of the dependence on temperature and magnetic field. We compare our results with other methods, such as functional renormalisation group and iterative sum of path integrals, and find a very good agreement in most situations.
The nonequilibrium time evolution of a quantum dot is studied by means of dynamic equations for time-dependent Green's functions derived from a two-particle-irreducible (2PI) effective action for the Anderson impurity model. Coupling the dot between two leads at different voltages, the dynamics of the current through the dot is investigated. We show that the 2PI approach is capable of describing the dynamical buildup of the Kondo effect, which shows up as a sharp resonance in the spectral function, with a width exponentially suppressed in the electron self-coupling on the dot. An external voltage applied to the dot is found to deteriorate the Kondo effect at the hybridization scale. The dynamic equations are evaluated within different nonperturbative resummation schemes, within the direct, particle-particle, and particle-hole channels, as well as their combination, and the results compared with those from other methods.
The nonequilibrium time evolution of an Anderson quantum dot is investigated. The quantum dot is coupled between two leads forming a chemical-potential gradient. We use Kadanoff-Baym dynamic equations within a nonperturbative resummation of the sss-channel bubble chains. The effect of the resummation leads to the introduction of a frequency-dependent four-point vertex. The tunneling to the leads is taken into account exactly. The method allows the determination of the transient as well as stationary transport through the quantum dot, and results are compared with different schemes discussed in the literature (functional renormalization group, iterative real-time summation of the path integral, time-dependent matrix renormalization group, and quantum Monte Carlo methods).
In this thesis, far-from-equilibrium dynamics of fermionic quantum gases is discussed utilising functional quantum field theoretical methods. Employing the Schwinger-Keldysh path integral, real-time Schwinger-Dyson/Kadanoff-Baym dynamic equations for the two-point correlation functions are derived from the two-particle irreducible (2PI) effective action. For two specific models, these dynamic equations are investigated further. (a) For an N-fold spin-degenerate ultra-cold Fermi gas, non-perturbative approximation schemes based on either a loop or a 1/N expansion of the 2PI effective action are presented. Adopting these approximations, the long-time evolution of a homogeneous Fermi gas with N=2 after an initial preparation far from thermal equilibrium is thoroughly studied in one spatial dimension. Depending on the total energy, the gas is found to evolve into thermal as well as non-thermal states, the latter becoming manifest in violating the fluctuation-dissipation relation. (b) A similar 1/N expansion is derived for the SU(N) symmetric Kondo lattice model. At leading order, the mean-field dynamic equations of the U=0 Anderson model are recovered. At next-to-leading order (NLO), both spin-flip and direct interactions between localised atoms and conduction band atoms are taken into account non-perturbatively into the dynamic equations. This allows future studies of possibly existing novel phases in coupling regimes where the Kondo screening and RKKY-type interactions are competing.
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.
Correlations are a central ingredient of modern condensed matter physics. With the advent of mesoscopic physics, it became possible to study correlated systems in non-equilibrium situations, which can be reached by e.g. driving a constant current through a quantum dot. A basic question is how correlations on the one hand and a non-equilibrium current on the other hand influence each other. Here this interplay is studied for the model system of a quantum dot in the Kondo regime using the real time renormalization group (RTRG) method. This method is a functional renormalization group (RG) method allowing a non-perturbative description of correlated systems in non-equilibrium. For the Kondo quantum dot the method is generalized to the case of double vertices. The RTRG method not only provides equations for the calculation of the renormalized coupling between the quantum dot spin and the reservoir electrons, but also equations for the calculation of the non-equilibrium decoherence rate and the non-equilibrium current.The RG equations are derived to second order. This approximation is expected to be valid as long as the quantum dot does not enter the strong coupling regime, i.e. the effective coupling strength between the quantum dot spin and the electrons does not become too large. It is found that this is the case if the bias voltage applied to the dot or the temperature is much larger than the Kondo temperature.It is shown that the RG equations lead to coupling functions depending on the energy of the incident and the scattered electron. This dependence is simplified to the dependence on the average energy of the incident and the scattered electron in the weak coupling regime.A closer inspection of the RG equations for the couplings shows that they not only contain terms leading to a logarithmic increase of the coupling strength but also subleading terms which are unimportant in the weak coupling regime. The RG equations are solved analytically for the case where the subleading terms are neglected. It is found that the coupling functions develop resonances at energies associated with the chemical potentials of the reservoirs. The height of these resonances is determined by the decoherence rate. However, for bias voltages much larger than the Kondo temperature these resonances do not affect the conductance for a two terminal setup, so the conductance does not provide a measure for the decoherence rate in this case. It is found that the conductance for the two terminal setup is a universal function of voltage/Kondo temperature and temperature/Kondo temperature in the weak coupling regime. This function is calculated analytically in the limits of vanishing voltage or temperature. Furthermore, it is found that for zero temperature the decoherence rate is proportional to the non-equilibrium current flowing through the system. This supports the physical picture that a non-equilibrium current is associated with a decoherence rate, which cuts the logarithmic scaling of the coupling strength.Finally, the RG equations are solved numerically for zero temperature including the subleading corrections found before. As expected, the subleading corrections have no impact on the decoherence rate and the conductance in the weak coupling regime. On the other hand, it is found that they lead to strong deviations from the results of the analytic leading logarithmic approximation if the bias voltage approaches the Kondo temperature. Generally, it is found that the subleading corrections lead to a saturation of the decoherence rate and the conductance to some finite value. However, for the numerical solution a numerical regularization parameter has to be introduced. It turns out that the saturation value found depends on its value, so no statements on the precise value of the decoherence rate and the current can be made in this regime.
We study the non-equilibrium dynamics of a spinful single-orbital quantum dot with an incorporated quantum mechanical spin-1/2 magnetic impurity. Due to the spin degeneracy, double occupancy is allowed, and Coulomb interaction together with the exchange coupling of the magnetic impurity influence the dynamics. By extending the iterative summation of real-time path integrals (ISPI) to this coupled system, we monitor the time-dependent non-equilibrium current and the impurity spin polarization to determine features of the time-dependent non-equilibrium dynamics. We particulary focus on the deep quantum regime, where all time and energy scales are of the same order of magnitude and no small parameter is available. We observe a significant influence of the non-equilibrium decay of the impurity spin polarization both in the presence and in the absence of Coulomb interaction. The exponential relaxation is faster for larger bias voltages, electron–impurity interactions and temperatures. We show that the exact relaxation rate deviates from the corresponding perturbative result. In addition, we study in detail the impurity's back action on the charge current and find a reduction of the stationary current for increasing coupling to the impurity. Moreover, our approach allows us to systematically distinguish mean-field Coulomb and impurity effects from the influence of quantum fluctuations and flip-flop scattering, respectively. In fact, we find a local maximum of the current for a finite Coulomb interaction due to the presence of the impurity.