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arXiv:2110.11116 · Physical review. B./Physical review. B

Two-particle correlations and the metal-insulator transition: Iterated perturbation theory revisited

Erik G. C. P. van Loon

Published Jun 6, 2022• 16 citations
arXivHTMLPDF

Abstract

Recent advances in many-body physics have made it possible to study correlated electron systems at the two-particle level. In dynamical mean-field theory (DMFT), it has been shown that the metal-insulator phase diagram is closely related to the eigenstructure of the susceptibility. So far, this situation has been studied using accurate but numerically expensive solvers. Here, the iterated perturbation theory (IPT) approximation is used instead. Its simplicity makes it possible to obtain analytical results for the two-particle vertex and the DMFT Jacobian. The limited computational cost also enables a detailed comparison of analytical expressions for the response functions to results obtained using finite differences. At the same time, the approximate nature of IPT precludes an interpretation of the metal-insulator transition in terms of a Landau free energy functional.

DOI
10.1103/physrevb.105.245104

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Recent advances in many-body physics have made it possible to study correlated electron systems at the two-particle level. In dynamical mean-field theory (DMFT), it has been shown that the metal-insulator phase diagram is closely related to the eigenstructure of the susceptibility. So far, this situation has been studied using accurate but numerically expensive solvers. Here, the iterated perturbation theory (IPT) approximation is used instead. Its simplicity makes it possible to obtain analytical results for the two-particle vertex and the DMFT Jacobian. The limited computational cost also enables a detailed comparison of analytical expressions for the response functions to results obtained using finite differences. At the same time, the approximate nature of IPT precludes an interpretation of the metal-insulator transition in terms of a Landau free energy functional.
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.
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.
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 concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean‐field picture as provided by Hartree‐Fock theory. Electronic correlations can have a very strong influence on the properties of materials. For example, they may turn a metal into an insulator (Mott‐Hubbard metal‐insulator transition). In these lecture notes I (i) introduce basic notions of the physics of correlated electronic systems, (ii) discuss the construction of mean‐field theories by taking the limit of high lattice dimensions, (iii) explain the simplifications of the many‐body perturbation theory in this limit which provide the basis for the formulation of a comprehensive mean‐field theory for correlated fermions, the dynamical mean‐field theory (DMFT), (v) derive the DMFT self‐consistency equations, and (vi) apply the DMFT to investigate electronic correlations in models and materials.
To gain insight into the physics of the metal-insulator transition and the effectiveness of cluster dynamical mean field theory (DMFT) we have used 1, 2-, and 4-site dynamical mean field theory to solve a polaron model of electrons coupled to a classical phonon field. The metal to polaronic insulator phase boundary is determined along with electron spectral functions and cluster correlation functions. Pronounced cluster size effects occur in the intermediate coupling region in which the cluster calculation leads to a gap and the single-site approximation does not. Differences in spectra (in particular a sharper band edge in the cluster calculation) persist in the strong-coupling regime. A partial density of states is defined encoding a generalized nesting property of the band structure; variations in this density of states account for differences between the dynamical cluster approximation and the cellular-DMFT implementations of cluster DMFT, as well as for differences in behavior between the single-band models appropriate for cuprates and the multiband models appropriate for manganites. A pole or strong resonance in the self-energy is associated with insulating states; the momentum dependence of the pole is found to distinguish between Slater-like and Mott-like mechanisms for metal-insulator transition. Implications for the theoretical treatment of doped manganites are discussed.
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.