The local moment approach (LMA) has presented itself as a powerful semianalytical quantum impurity solver (QIS) in the context of the dynamical mean-field theory (DMFT) for the periodic Anderson model and it correctly captures the low-energy Kondo scale for the single impurity model, having excellent agreement with the Bethe ansatz and numerical renormalization group (NRG) results. However, the most common correlated lattice model, the Hubbard model, has not been explored well within the LMA+DMFT framework beyond the insulating phase. Here in our work, within the framework we complete the filling-interaction phase diagram of the single band Hubbard model at zero temperature. Our formalism is generic to any particle filling and can be extended to finite temperature. We contrast our results with another QIS, namely the iterated perturbation theory (IPT) and show that the second spectral moment sum rule improves better as the Hubbard interaction strength grows stronger in LMA, whereas it severely breaks down after the Mott transition in IPT. For the metallic case, the Fermi liquid (FL) scaling agreement with the NRG spectral density supports the fact that the FL scale emerges from the inherent Kondo physics of the impurity model. We also show that, in the metallic phase, the FL scaling of the spectral density leads to universality which extends to infinite frequency range at infinite correlation strength (strong coupling). At large interaction strength, the off half-filling spectral density forms a pseudogap near the Fermi level and filling-controlled Mott transition occurs as one approaches the half-filling. As a response property, we finally study the zero temperature optical conductivity and find universal features such as absorption peak position governed by the FL scale and a doping independent crossing point, often dubbed the isosbestic point in experiments.
The local moment approach (LMA) has presented itself as a powerful semianalytical quantum impurity solver (QIS) in the context of the dynamical mean-field theory (DMFT) for the periodic Anderson model and it correctly captures the low-energy Kondo scale for the single impurity model, having excellent agreement with the Bethe ansatz and numerical renormalization group (NRG) results. However, the most common correlated lattice model, the Hubbard model, has not been explored well within the LMA+DMFT framework beyond the insulating phase. Here in our work, within the framework we complete the filling-interaction phase diagram of the single band Hubbard model at zero temperature. Our formalism is generic to any particle filling and can be extended to finite temperature. We contrast our results with another QIS, namely the iterated perturbation theory (IPT) and show that the second spectral moment sum rule improves better as the Hubbard interaction strength grows stronger in LMA, whereas it severely breaks down after the Mott transition in IPT. For the metallic case, the Fermi liquid (FL) scaling agreement with the NRG spectral density supports the fact that the FL scale emerges from the inherent Kondo physics of the impurity model. We also show that, in the metallic phase, the FL scaling of the spectral density leads to universality which extends to infinite frequency range at infinite correlation strength (strong coupling). At large interaction strength, the off half-filling spectral density forms a pseudogap near the Fermi level and filling-controlled Mott transition occurs as one approaches the half-filling. As a response property, we finally study the zero temperature optical conductivity and find universal features such as absorption peak position governed by the FL scale and a doping independent crossing point, often dubbed the isosbestic point in experiments.
Abstract We propose a minimal effective impurity model that captures the phenomenology of the Mott–Hubbard metal–insulator transition of the half-filled Hubbard model on the Bethe lattice in infinite dimensions as observed by dynamical mean field theory (DMFT). This involves extending the standard Anderson impurity model Hamiltonian to include an explicit Kondo coupling J, as well as a local on-site correlation Ub on the conduction bath site connected directly to the impurity. For the case of attractive local bath correlations ( U b < 0 ), the extended Anderson impurity model (e-SIAM) sheds new light on several aspects of the DMFT phase diagram. For example, the T = 0 metal-to-insulator quantum phase transition (QPT) is preceded by an excited state QPT (ESQPT) where the local moment eigenstates are emergent in the low-lying spectrum. Long-ranged fluctuations are observed near both the QPT and ESQPT, suggesting that they are the origin of the quantum critical scaling observed recently at high temperatures in DMFT simulations. The T = 0 gapless excitations at the quantum critical point display particle-hole interconversion processes, and exhibit power-law behaviour in self-energies and two-particle correlations. These are signatures of non-Fermi liquid behaviour that emerge from the partial breakdown of the Kondo screening.
The symmetric Anderson impurity model with a hybridization vanishing at the Fermi level, Δ I ∝|ω| r , is studied via the numerical renormalization group (NRG) at T = 0; and detailed comparison made with predictions arising from the local moment approach (LMA), a recently developed many-body theory which is found to provide a remarkably successful description of the problem. Results for the `normal' ( r = 0) impurity model are obtained as a specific case, and likewise compared. Particular emphasis is given both to single-particle excitation dynamics, and to the transition between the strong-coupling (SC) and local moment (LM) phases of the model. Scaling characteristics and asymptotic behaviour of the SC/LM phase boundaries are considered. Single-particle spectra D (ω) are investigated in some detail, for the SC phase in particular. Here, in accordance with a recently established result, the modified spectral functions ℱ(ω)∝|ω| r D (ω) are found to contain a generalized Kondo resonance that is ubiquitously pinned at the Fermi level; and which exhibits a characteristic low-energy Kondo scale, ω K ( r ), that narrows progressively upon approach to the SC→LM transition, where it vanishes. Universal scaling of the spectra as the transition is approached thus results. The scaling spectrum characteristic of the normal Anderson model is recovered as a particular case, that exemplifies behaviour characteristic of the SC phase generally, and which is captured quantitatively by the LMA. In all cases the r -dependent scaling spectra are found to possess characteristic low-energy asymptotics, but to be dominated by generalized Doniach-Sunjic tails, in agreement with LMA predictions.
The paramagnetic metallic phase of the Anderson-Hubbard model (AHM) is investigated using a nonperturbative local moment approach within the framework of dynamical mean-field theory with a typical medium. Our focus is on the breakdown of the metallic phase near the metal-insulators transition as seen in the single-particle spectra, scattering rates, and the associated distribution of Kondo scales. We demonstrate the emergence of a universal, underlying low-energy scale, TKpeak. This lies close to the peak of the distribution of Kondo scales obtained within the metallic phase of the paramagnetic AHM. Spectral dynamics for energies $\ensuremath{\omega}\ensuremath{\lesssim}{T}_{K}^{\mathrm{peak}}$ display Fermi liquid universality crossing over to an incoherent universal dynamics for $\ensuremath{\omega}\ensuremath{\gg}{T}_{K}^{\mathrm{peak}}$ in the scaling regime. Such universal dynamics indicate that within a local theory the low to moderately low-energy physics is governed by an effective, disorder renormalized Kondo screening.
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 propose a fast impurity solver for the general quantum impurity model based on the perturbation theory around the atomic limit, which can be used in combination with the local density approximation (LDA) and the dynamical mean-field theory (DMFT). We benchmark the solver in the two-band Hubbard model within DMFT against quantum Monte Carlo (QMC) and numerical renormalization-group (NRG) results. We find that the solver works very well in the paramagnetic Mott insulator phase. We also apply this impurity solver to the DMFT study of the antiferromagnetic phase transition in the unfrustrated Bethe lattice. The Neel temperature obtained by the fast impurity solver agrees very well with the QMC results in the large Hubbard U limit. The method is a promising tool to be used in combination with the LDA+DMFT to study Mott insulators starting from first principles.
A local moment approach is developed for single-particle excitations of a symmetric Anderson impurity model (AIM) with a soft-gap hybridization vanishing at the Fermi level: I | | r , with r >0. Local moments are introduced explicitly from the outset, and a two-self-energy description is employed in which single-particle excitations are coupled dynamically to low-energy transverse spin fluctuations. The resultant theory is applicable on all energy scales, and captures both the spin-fluctuation regime of strong coupling (large U ), as well as the weak-coupling regime where it is perturbatively exact for those r -domains in which perturbation theory in U is non-singular. While the primary emphasis is on single-particle dynamics, the quantum phase transition between strong-coupling (SC) and local moment (LM) phases can also be addressed directly; for the spin-fluctuation regime in particular a number of asymptotically exact results are thereby obtained, notably for the behaviour of the critical U c ( r ) separating SC/LM states and the Kondo scale m ( r ) characteristic of the SC phase. Results for both single-particle spectra and SC/LM phase boundaries are found to agree well with recent numerical renormalization group (NRG) studies; and a number of further testable predictions are made. Single-particle spectra are examined systematically for both SC and LM states; in particular, for all 0 r <½, spectra characteristic of the SC state are predicted to exhibit an r -dependent universal scaling form as the SC/LM phase boundary is approached and the Kondo scale vanishes. Results for the `normal' r = 0 AIM are moreover recovered smoothly from the limit r 0, where the resultant description of single-particle dynamics includes recovery of Doniach-Sunjic tails in the wings of the Kondo resonance, as well as characteristic low-energy Fermi liquid behaviour and the exponential diminution with U of the Kondo scale itself. The normal AIM is found to represent a particular case of more generic behaviour characteristic of the r >0 SC phase which, in agreement with conclusions drawn from recent NRG work, may be viewed as a non-trivial but natural generalization of Fermi liquid physics.