We present a method for calculating static lattice susceptibilities with inhomogeneous dynamical mean-field theory. The method utilizes the response of the system to an external field and thereby circumvents two-particle vertex functions. We demonstrate the success of our approach for the magnetic susceptibility of the square-lattice Hubbard model using the numerical renormalization group as an impurity solver and show that it compares well with the results obtained using the standard vertex approach. As it avoids vertex functions and is compatible with virtually any impurity solver, our method is able to reach low temperatures that are hard to access with other methods.
We present a method for calculating static lattice susceptibilities with inhomogeneous dynamical mean-field theory. The method utilizes the response of the system to an external field and thereby circumvents two-particle vertex functions. We demonstrate the success of our approach for the magnetic susceptibility of the square-lattice Hubbard model using the numerical renormalization group as an impurity solver and show that it compares well with the results obtained using the standard vertex approach. As it avoids vertex functions and is compatible with virtually any impurity solver, our method is able to reach low temperatures that are hard to access with other methods.
We apply a recently introduced hybridization flow functional renormalization group scheme for Anderson-like impurity models as an impurity solver in a dynamical mean-field theory (DMFT) approach to lattice Hubbard models. We present how this scheme is capable of reproducing metallic and insulating solutions of the lattice model. Our setup also offers a numerically rather inexpensive method to calculate two-particle correlation functions. For the paramagnetic Hubbard model on the Bethe lattice in infinite dimensions we calculate the local two-particle vertex for the metallic and the insulating phase. Then we go to a two-site cluster DMFT scheme for the two-dimensional Hubbard model that includes short-range antiferromagnetic fluctuations and obtain the local and nonlocal two-particle vertex functions. We discuss the rich frequency structures of these vertices and compare with the vertex in the single-site solution.
The dynamical susceptibility of strongly correlated electronic systems can be calculated within the framework of dynamical mean-field theory (DMFT). The required measurement of the four-point vertex of the auxiliary impurity model is however costly and restricted to a finite grid of Matsubara frequencies, leading to a cutoff error. It is shown that the propagation of this error to the lattice response function can be minimized by virtue of an exact decomposition of the DMFT polarization function into local and nonlocal parts. The former is measured directly by the impurity solver, while the latter is given in terms of a ladder equation for the Hedin vertex that features an unprecedentedly fast decay of frequency summations compared to previous calculation schemes, such as the one of the dual boson approach. At strong coupling, the local approximation of the TRILEX approach is viable, but vertex corrections to the polarization should be dropped on equal footing to recover the correct prefactor of the effective exchange. In finite dimensions, the DMFT susceptibility exhibits spurious mean-field criticality, therefore, a two-particle self-consistent and frequency-dependent correction term is introduced, similar to the Moriya $\ensuremath{\lambda}$ correction of the dynamical vertex approximation. Applications to the two- and three-dimensional Hubbard models on the square and cubic lattices show that the expected critical behavior near an antiferromagnetic instability is recovered.
In this thesis, we use the dynamical cluster approximation to study strongly correlated electron systems, especially from the angle of two-particle quantities, such as dynamical susceptibilities and vertex functions. The thesis starts with an introduction to the strongly correlated systems, including their definitions, prominent features, applications, difficulties in explaining them theoretically and some numerical approaches developed. The following section is an introduction to one family of strongly correlated systems we focus on in this thesis, the high temperature cuprates. The salient features in their general phase diagrams are described and discussed. Then an overview of the model we used to study high Tc cuprates is provided, with its limitations and extensions. To solve this model, the numerical method we employ for our study is the dynamical mean-field theory, the dynamical cluster approximation and the continuous time auxiliary field impurity solver. the last part of Chap.1 contains brief derivations for these algorithms. In Chap. 2, we apply dynamical cluster approximation to solve the one-band 2D Hub- bard model. The physical quantities of interest are two-particle quantitites, such as the dynamical susceptibility, irreducible vertex functions and full vertex functions. In this chapter, we describe how to obtain these susceptibilities via linear response theory and write down a detailed example for superconducting susceptibility. Finally we show how to calculate two particle quantities within DCA and obtain phase boundary with them. Chap. 3 is based on one of our publications. In this work, we specifically address the problem of optimizing the superconducting transition temperature in the 2D Hubbard model by analyzing wide regions of parameter space in density, interaction, and second- nearest-neighbor hopping strength.We mainly focus on d-wave superconductivity but show results of other symmetries in the last section. Chap. 4 follows another publication of ours. We study the temperature and doping evolution of NMR response in the normal state of the 2D Hubbard model using cluster dynamical mean-field theory. We simulate the Knight shift, the spin-echo decay rate and the spin-lattice relaxation time, and compare them to the cuprates experimental results. The last chapter extends the calculation of the NMR response to the superconducting state with the Nambu formalism. We show the detailed formulas and diagrams to calculate two-particle quantities, including the Dyson-Schwinger equation of motion.
In this thesis, we tackle various problems in strongly correlated electron systems, which can be addressed properly via the non-perturbative dynamical mean field theory (DMFT) approach using the continuous time quantum Monte Carlo method as an impurity solver. First, we revisit the old Nagaoka ferromagnetism problem in the U=oo Hubbard model and study the stability of the ferromagnetic state as a function of the temperature, the doping level, and the next-nearest-neighbor hopping t'. We then address the nature of the Mott transition in the two-dimensional Hubbard model at half-filling using cluster DMFT. Cluster DMFT can incorporate the short-range correlations beyond DMFT by extending the spatial range in which correlations are treated exactly to a finite cluster size. The non-local correlations reduce substantially the critical interaction U and modify the shape of the transition lines in the phase diagram. We then concentrate on the calculation of two-particle response functions from the ab initio perspective by means of computing the one-particle excitation spectrum using the combination of the density functional theory (DFT) and DMFT and extracting the two-particle irreducible vertex function from a local two-particle Green's function computed within DMFT. In particular, we derive the equations for calculating the magnetic/charge susceptibility and the pairing susceptibility in superconductivity. This approach is applied to the Hubbard model and the periodic Anderson model and we determine the phase diagram of magnetism and superconductivity in these models. We show that the superconducting phase is indeed stable near the magnetic phase where the pairing interaction mediated by spin fluctuations is dominantly enhanced. The non-local correlation effect to superconductivity is also discussed using the dual fermion approach and the dynamical vertex approximation. We finally apply the vertex function approach within DFT+DMFT to a Fe-based superconductor, BaFe2As2, and compute the dynamical magnetic susceptibility in this material. Our calculation results show a good agreement with the magnetic excitation spectra observed in a neutron scattering experiment. The response function calculation method derived in this thesis can capture both a localized and an itinerant nature of collective excitations in strongly correlated electron systems.
We apply a recently introduced hybridization-flow functional renormalization group scheme for Anderson-like impurity models as impurity solver in a dynamical mean field theory (DMFT) approach to lattice Hubbard models. We present how this scheme is capable of reproducing metallic and insulating solutions of the lattice model. Our setup also offers a numerically rather inexpensive method to calculate two-particle correlation functions. For the paramagnetic Hubbard-model on the Bethe lattice in infinite dimensions we calculate the local two-particle-vertex for the metallic and the insulating phase. Then we go to a two-site cluster-DMFT-scheme for the two-dimensional Hubbard-model that includes short-range antiferromagnetic fluctuations and obtain the local and non-local two-particle-vertex-functions. We discuss the rich frequency structures of these vertices and compare with the vertex in the single-site solution.
In recent years the numerical renormalization group (NRG) method has been extended to the calculation of dynamic response functions and transport properties of magnetic impurity models. The approach can now be applied more widely to lattice models of strongly correlated electron systems by the use of dynamical mean field theory (DMFT), in which the lattice problem is transformed into one for an effective impurity with an additional self-consistency constraint. We review these developments and assess the potential for further applications of this approach. We also discuss an alternative approach to renormalization, renormalized perturbation theory, in which the leading asymptotically exact results for the low temperature regime for a number of magnetic impurity models can be obtained within finite order perturbation theory.