We discuss the "exhaustion" problem in the context of the pe rio dic Anderson model using iterated perturbation theory (IPT) within the dynamical mean-field theory. We find that, despite its limitations, IPT captures the exhaustion physics, which manifests itself as a dramatic, strongly energy-dependent, suppression of the effective hybridization of the self-consistent Anderson impurity problem. As a consequence, low-energy scales in the lattice case are strongly suppressed compared to the "Kondo scale" in the single impurity picture. The IPT results are in qualitative agreement with recent Quantum Monte Carlo results for the same problem.
We discuss the "exhaustion" problem in the context of the pe rio dic Anderson model using iterated perturbation theory (IPT) within the dynamical mean-field theory. We find that, despite its limitations, IPT captures the exhaustion physics, which manifests itself as a dramatic, strongly energy-dependent, suppression of the effective hybridization of the self-consistent Anderson impurity problem. As a consequence, low-energy scales in the lattice case are strongly suppressed compared to the "Kondo scale" in the single impurity picture. The IPT results are in qualitative agreement with recent Quantum Monte Carlo results for the same problem.
The Kondo and periodic Anderson models describe many of the qualitative features of local moments coupled to a conduction band, and thereby the physics of materials such as the heavy fermions. In particular, when the exchange coupling J or hybridization V between the moments and the electrons of the metallic band is large, singlets form, quenching the magnetism. In the opposite, small J or V, limit, the moments survive and the conduction electrons mediate an effective interaction which can trigger long-range, often antiferromagnetic order. In the case of the Kondo model, where the moments are described by local spins, Nozi\`eres considered the possibility that the available conduction electrons within the Kondo temperature of the Fermi surface would be insufficient in number to accomplish the screening. Much effort in the literature has been devoted to the study of the temperature scales in the resulting ``exhaustion'' problem and how the ``coherence temperature'' where a heavy Fermi liquid forms is related to the Kondo temperature. In this paper, we study a version of the periodic Anderson model in which some of the conduction electrons are removed in a way which avoids the fermion sign problem and hence allows low-temperature quantum Monte Carlo simulations which can access both singlet formation and magnetic ordering temperature scales. We are then able to focus on a somewhat different aspect of exhaustion physics than previously considered: the effect of dilution on the critical V for the singlet-antiferromagnetic transition.
Abstract We provide a mathematical analysis of the Dynamical Mean-Field Theory (DMFT), a celebrated representative of a class of approximations in quantum mechanics known as embedding methods . Within the simplest setting of this approximation, which we introduce briefly at this point, we prove that, under certain assumptions, the DMFT equations admit a solution for any set of physical parameters. Moreover, we establish some properties of the solution(s). For the reader’s convenience, we provide in appendix a pedagogical and self-contained mathematical formulation of the DMFT equations for the finite Hubbard model. After recalling the definition and properties of one-body time-ordered Green’s functions and self-energies, and the mathematical structure of the Hubbard and Anderson impurity models, we describe the specific impurity solver we have studied in this article, namely the Iterated Perturbation Theory (IPT) solver, which can be conveniently formulated using Matsubara’s Green’s functions.
An essential role for the description of correlated quantum many-particle systems is played by impurity problems. These consist of a small number of localized orbitals, where the electrons are subject to a Coulomb-interaction, coupled to noninteracting bath degrees of freedom. Impurity models are used for the description of magnetic impurities in metals, of quantum points in nanostructures, and in the context of the dynamical mean field theory (DMFT). For their solution a large number of numerical methods exists. We mention here quantum Monte Carlo methods, the numerical renormalization group, or the exact diagonalization method. In this thesis we introduce a new approach to impurity problems, which is based on the functional renormalization group (fRG). In contrast to the methods mentioned above this approach is approximative, but it can be applied with comparatively lower numerical effort. The aim of this thesis is to examine the advantages and limits of this method. An important role in this connection is played by the single impurity Anderson model (SIAM), which is already understood very well with other methods and is seen as a prototype for models with strong local correlations. The spin fluctuations of this model are governed by the so-called Kondo energy scale and a central question of this thesis is whether this scale can be reproduced with our approach. We begin with a short introduction to the Green's function formalism for correlated quantum many particle systems. Then the fRG flow equations for the one-particle irreducible vertex functions are deduced, and several approximation schemes are discussed. In chapter 4 we introduce the fRG scheme used in this thesis. At first the SIAM is mapped to a semi-infinite chain, in which the interacting orbital is given by the first site of this chain. The system is then subdivided into two parts. The first part, which is called 'core', consists of the interacting orbital and the first L bath sites. The remaining bath sites form the second part. At the beginning both parts are decoupled from each other such that the core can be solved exactly. Starting with this exact solution the coupling between the core and the remaining bath sites is switched on slowly in a renormalization group flow. This way it is possible to calculate the one-particle and two-particle correlation functions on the correlated site. We call this flow scheme 'hybridization flow'. The flow equations are formulated in an effective theory on the first bath site outside the core, which turns out to be advantageous compared to other implementations of the hybridization flow. In chapter 5 this hybridization flow method is applied to the SIAM with semi-elliptic bath density of states. We discuss the differences which arise for different core-sizes (L = 0,1,2,3) and for different truncations of the fRG flow equations. In the cases L=0 and L=2 the local Fermi liquid properties of the SIAM and the associated Kondo scale can not be reproduced in both approximation schemes. For the core sizes L=1 and L=3 the ground state of the core is already a spin singlet state in the beginning of the flow and the Fermi liquid properties are reproduced. The Kondo energy scale, which determines the width of the central quasi-particle peak and the size of the local spin-susceptibility, is however not accurately resolved. This is partly due to the finite temperature used in our implementation such that for larger interaction strength the temperature is above the Kondo energy scale. The application of the hybridization flow method to quantum impurity problems in the context of the DMFT is discussed in chapter 6. In this approach lattice models with a local interaction, like the Hubbard model, are mapped to an effective impurity problem for a single lattice site embedded in a dynamical mean field representing the influence of the other electrons. This scheme is exact in infinitely many dimensions and a nonperturbative approximation method for finite-dimensional systems. In particular the Mott metal-insulator transition in the Hubbard model is successfully described by this method. One class of quantities, which is easily accessible from the hybridization flow scheme, is given by the local two-particle correlation functions. These play an essential role in non-local extensions of the DMFT. Therefore we mainly focus on these quantities. At first we apply our flow scheme to the Hubbard model on the Bethe lattice in infinite dimensions and calculate the local one-particle irreducible vertex functions in the insulating and the metallic phase in good agreement with previous calculations, which use the exact diagonalization method as impurity solver. After this we extend our flow scheme to a cluster DMFT method, which includes short-range antiferromagnetic correlations and calculate again the local and non-local vertex functions for the two-dimensional Hubbard model. We compare these to the results of the single-site DMFT.
We consider single-particle spectra of a symmetric narrow-band Anderson impurity model, where the host bandwidth D is small compared to the hybridization strength ${\ensuremath{\Delta}}_{0}.$ Simple second-order perturbation theory (2PT) in U is found to produce a rich spectral structure that leads to rather good agreement with extant Lanczos results and offers a transparent picture of the underlying physics. It also leads naturally to two distinct regimes of spectral behavior, ${\ensuremath{\Delta}}_{0}Z/D\ensuremath{\gg}1$ and \ensuremath{\ll}1 (with Z the quasiparticle weight), whose existence and essential characteristics are discussed and shown to be independent of 2PT itself. The self-energy ${\ensuremath{\Sigma}}_{i}(\ensuremath{\omega})$ is also examined beyond the confines of PT. It is argued that on frequency scales of order $\ensuremath{\omega}\ensuremath{\sim}\sqrt{{\ensuremath{\Delta}}_{0}D},$ the self-energy in strong coupling is given precisely by the 2PT result, and we point out that the resultant poles in ${\ensuremath{\Sigma}}_{i}(\ensuremath{\omega})$ connect continuously to that characteristic of the atomic limit. This in turn offers a natural rationale for the known inability of the skeleton expansion to capture such behavior, and points to the intrinsic dangers of partial infinite-order summations that are based on PT in U.
The dynamical mean-field theory approach to the Hubbard model requires a method to solve the problem of a quantum impurity in a bath of noninteracting electrons. Iterated perturbation theory (IPT) has proven its effectiveness as a solver in many cases of interest. Based on general principles and on comparisons with an essentially exact continuous-time quantum Monte Carlo (CTQMC) solver, here we show that the standard implementation of IPT fails away from half-filling when the interaction strength is much larger than the bandwidth. We propose a slight modification to the IPT algorithm that replaces one of the equations by the requirement that double occupancy calculated with IPT gives the correct value. We call this method IPT-D. We recover the Fermi liquid ground state away from half-filling. The Fermi liquid parameters, density of states, chemical potential, energy, and specific heat on the fcc lattice are calculated with both IPT-D and CTQMC as benchmark examples. We also calculated the resistivity and the optical conductivity within IPT-D. Particle-hole asymmetry persists even at coupling twice the bandwidth. A generalization to the multiorbital case is suggested. Several algorithms that speed up the calculations are described in appendixes.
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.