The previously derived variational-derivative equations for the Hubbard model and for the single-impurity Anderson model after the Legendre transformation are represented in the form of a set of two nonlinear integral equations. The one-particle propagators of the number of particles and of the momentum that are defined by these equations exhibit a regular behavior in three limiting cases. First, for both models in the limit of the zero width of the conduction band (W/U = 0) there is obtained a result known as the atomic limit. Second, it has been shown that in the limit of U/W ≪ 1 the Pauli principle in the form of an additional coupling equation excludes from the perturbation-theory series some class of diagrams that are present in the standard expansion. Finally, for the case of U = ∞ and N e = N at − 1 in the framework of the Hubbard model there has been obtained an equation that agrees with the exact Nagaoka statement on the saturated ferromagnetism. A calculation has been performed of the density of impurity electron states in the symmetrical Anderson model in the paramagnetic phase for various values of the parameters of the Coulomb interaction U/πΓ and temperature T/Γ, where Γ is the width of the localized impurity level. The calculation results are in good agreement with the results obtained by other methods.
The previously derived variational-derivative equations for the Hubbard model and for the single-impurity Anderson model after the Legendre transformation are represented in the form of a set of two nonlinear integral equations. The one-particle propagators of the number of particles and of the momentum that are defined by these equations exhibit a regular behavior in three limiting cases. First, for both models in the limit of the zero width of the conduction band (W/U = 0) there is obtained a result known as the atomic limit. Second, it has been shown that in the limit of U/W ≪ 1 the Pauli principle in the form of an additional coupling equation excludes from the perturbation-theory series some class of diagrams that are present in the standard expansion. Finally, for the case of U = ∞ and N e = N at − 1 in the framework of the Hubbard model there has been obtained an equation that agrees with the exact Nagaoka statement on the saturated ferromagnetism. A calculation has been performed of the density of impurity electron states in the symmetrical Anderson model in the paramagnetic phase for various values of the parameters of the Coulomb interaction U/πΓ and temperature T/Γ, where Γ is the width of the localized impurity level. The calculation results are in good agreement with the results obtained by other methods.
The method of a generating functional of Green’s functions was further developed within the framework of the Hubbard model and single-impurity Anderson model. In contrast to the earlier proposed works, the equations in the variational derivatives for the partition functions are presented here in the closed form, i.e. the role of variables is played by the physical matrix parameters of the systems rather than by the external local fluctuating fields. The solutions to these equations are the generating functionals of different Green’s functions. It is shown that the simplest iterative solutions in terms of the parameters U / W and W / U in the case of the Hubbard model or U /Δ and Δ/ U for the Anderson model, where U is the Coulomb repulsion on a site, W is the width of a free electron zone, and Δ is the width of an impurity level, lead to the well-known results of the weak and strong coupling limits.
We investigate the ground state (T = 0 K) of the one-dimensional symmetrical (n = 1) Hubbard model formalized in terms of the system of integral equations, which we previously obtained using the method of the generating functional of Green’s functions with the subsequent Legendre transformation. In a wide range of variations in the parameter of Coulomb interaction U, the following characteristics of the system have been calculated: the electron density of states, the electron band spectrum, the number of doubly occupied lattice sites, the localized magnetic moment, the correlator of the square of the longitudinal component of spin at a site,<S Z 2>, and the internal energy of the system. It has been shown that, for all U > 0, the model yields two solutions, i.e., an antiferromagnetic insulator and a paramagnetic insulator, in which there are no single-electron quasi-particles at the Fermi level. The energy of the paramagnetic solution in the region of U < 1.1 is considerably less than that of the antiferromagnetic solution for the case of U > 1.1, we have the opposite situation.
Various methods and approximation schemes are used to study many-electron interacting systems. Two important many-particle models, the Anderson model and the Hubbard model, and their electromagnetic properties have been investigated in many parameter regimes, and applied to physical systems. An Anderson single-impurity model Hamiltonian based calculation of the magnetic susceptibility is performed for YbN in the presence of crystal fields using an alteration of the Non-Crossing Approximation proposed by Zwicknagl et.al., incorporating parameters obtained from ab initio band structure calculations. It yields good agreement with experimental data. For the Anderson lattice model, a variational scheme which uses specific many-electron wavefunctions as basis is applied to both one- and two-dimensional systems represented by symmetric Anderson lattice Hamiltonians. Without much computational effort, the ground state energy is well approximated, especially in strong-coupling limit. Some electronic properties are examined using the variational ground state wavefunction. The one-dimensional Hubbard model has been solved exactly for small-size clusters by diagonalizing the Hamiltonian in the basis of many-electron Bloch states. The results for the energy spectrum and eigenfunctions of the ground state and low-lying excited states are presented. Also, mean field calculations of the two-dimensional single-band Hubbard model and Cu-O lattice model (three-band Hubbard model) are carried out for various physical quantities including the energy, occupation probability, staggered magnetization, momentum distribution Fermi surface and density of states, by using a projection operator formalism. To develop a systematic approach to solving many-electron problems, the many-particle partition function for the free electron gas system is explored using a cumulant expansion scheme. Starting from the ground state, the partition function can be approximated to any order in terms of excitation energy. Its application to interacting systems such as the Anderson model and the Hubbard model is briefly discussed.
In the general frame of a modified many-body perturbation theory, the single-band Hubbard model is treated in the limit of weak electron-electron interaction. In this modification the decomposition of the Hamiltonian into an effective free system and an effective perturbation is rearranged iteratively in each order of the formalism, resulting in a successive reduction of the interaction part. In comparison with conventional perturbation techniques, this means an extended range of validity. Imposing thermodynamic self-consistency, we calculate the wave-vector-dependent electronic self-energy up to second order and analyze the influence of the Coulomb correlations. Several well-known physical properties of the Hubbard model are recovered in characteristic single-particle quantities. Therefore, the effect of the band occupation n and the electron-electron repulsion U on spectral densities, band structures, densities of states, magnetization, etc. is investigated in detail. Some of the most remarkable results are: first, a splitting of the free Bloch band into two quasiparticle subbands when the coupling strength reaches moderate values. These subbands are linked by a small damping-induced background in the density of states and are separated roughly by an energy of the order of U. In addition, the upper subband is shifted to higher energies in the spectrum proportionally to U while the lower one is nearly fixed. Second, we found a paramagnetic-ferromagnetic phase diagram that has a critical coupling strength Uc and exhibits strong indications of a lower critical occupation number nc. There is no spontaneous magnetization in the system for parameters smaller than these values. Compared with the Stoner model, one thus obtains striking improvements. In many cases our conclusions for the weak-coupling limit are qualitatively in good agreement with well-known results in the strong-correlation regime.
On the basis of a regular perturbation theory in the form of diagrammatic technique with X-operators, a ferromagnetic state in the Hubbard model with infinite on-site Coulomb interaction U is studied for a wide range of electron concentration n. Treating the kinetic energy of electrons as perturbation, we get the exact graphic representations for three Green’s functions [Formula: see text] and [Formula: see text] for electrons with spin ↑ and ↓ (spontaneous magnetic moment is in ↑ direction) and [Formula: see text] for spin waves. All of them are expressed through the unique system of four-point and three-point vertex parts for effective electron-magnon and electron-electron interactions. These vertex parts are calculated in two approximations: a low-density approximation for n≪1 or nh=1–n≫1, and the generalized random-phase approximation (GRPA), which was suggested earlier by us for the description of paramagnetic phase in this model. An important result in both cases is the understanding of essential difference of electron states with spin ↑ and ↓. The state for ↑ has coherent character in all region of electron concentration (n>nc) where a ferromagnetic state exists, while the state for spin ↓ has mixed characters including both coherent and incoherent contribution. For the saturated ferromagnetism (n>ns) when nh≪1, [Formula: see text] is an entirely incoherent (nonquasiparticle) state. Appearance of incoherent state is probably a general property of strongly correlated systems distinguishing its behavior from the Fermi liquid. We show also that the Hubbard-I approximation has no region of applicability for the electron with spin ↓ in a ferromagnet and we found a new factor describing the correlation-narrowing of ↓ spin electron band. Green’s function [Formula: see text] calculated in two different limits n≪1 and nh≪1, are jointed together to allow us to calculate ns which lies in the intermediate concentration regime. For simple cubic lattice we found ns=0.87. In the limit nh≪1 our results reduce to the earlier known ones, including Nagaoka’s result for the spin wave energy. We point out the way to construct a rigorous theory for ferromagnetic state in the intermediate range of electron concentration. In the conclusion several important problems are discussed in connection to the continuation of the present work.
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.