We design an efficient and balanced approach that captures major effects of collective electronic fluctuations in strongly correlated fermionic systems using a simple diagrammatic expansion on a basis of dynamical mean-field theory. For this aim we perform a partial bosonization of collective fermionic fluctuations in leading channels of instability. We show that a simultaneous account for different bosonic channels can be done in a consistent way that allows to avoid the famous Fierz ambiguity problem. The present method significantly improves a description of an effective screened interaction $W$ in both charge and spin channels, and has a great potential for application to realistic $GW$-like calculations for magnetic materials.
We design an efficient and balanced approach that captures major effects of collective electronic fluctuations in strongly correlated fermionic systems using a simple diagrammatic expansion on a basis of dynamical mean-field theory. For this aim we perform a partial bosonization of collective fermionic fluctuations in leading channels of instability. We show that a simultaneous account for different bosonic channels can be done in a consistent way that allows to avoid the famous Fierz ambiguity problem. The present method significantly improves a description of an effective screened interaction W in both charge and spin channels, and has a great potential for application to realistic GW-like calculations for magnetic materials.
The main focus of the present thesis lies on the development and application of numerical approaches based on quantum lattice models to describe collective excitations in strongly correlated materials. To this end, an efficient and balanced dual triply irreducible local expansion (D-TRILEX) approach that captures the major effects of spatial correlations in strongly correlated fermionic systems is presented, which is based on partial bosonization of the collective electronic fluctuations. Thereby, a specific choice of the bare interaction in the corresponding channel of instability allows a simultaneous description of collective excitations in different channels without facing the Fierz ambiguity problem which usually arises in methods based on partial bosonization. Compared to more elaborate methods, D-TRILEX does not require the computation of the numerically expensive four-point vertex. Furthermore, taking into account only the leading longitudinal contribution of the bosonic modes to the self-energy reduces the complexity of the diagrammatic structure drastically making the method applicable to more complex realistic multi-orbital systems. As the main result of this thesis, the D-TRILEX approach is introduced and its limit of applicability is studied by applying it to the two-dimensional single-band Hubbard model. Performing a comprehensive diagrammatic analysis by comparing D-TRILEX with methods, which consider different sets of diagrams and different approximations for the four-point vertex, we find that contributions that are not considered by the partially bosonized approximation of the four-point vertex have only a minor effect on electronic degrees of freedom and the longitudinal bosonic modes taking into account in D-TRILEX self-energy are the leading ones in a broad range of control parameters. After investigating the applicability of the D-TRILEX approach we apply the method to study collective electronic effects in the hole-doped InSe monolayers using a realistic electronic-structure model. Thereby, we find that due to the weakly screened long-range Coulomb interaction the system shows a charge density waves phase for the broad range of considered parameters, however, inside this regime we have found a coexisting ferromagnetic phase. D-TRILEX can be considered as an approximation of the more elaborate dual boson (DB) theory, which accounts for local correlations within the dynamical mean-field theory (DMFT) and nonlocal correlations perturbatively. As a further result of this thesis, we investigate the weak coupling regime of the two-dimensional single-band Hubbard model within the ladder DB approximation and compare our results to the numerically exact diagrammatic quantum Monte Carlo (DiagMC) method. We find that the DB method qualitatively captures all the different regimes. Even quantitatively DB shows a good agreement with the exact results for single- and two-particle quantities at high and moderate temperatures. However, the ladder approximation slightly underestimates the strong antiferromagnetic fluctuations that appear in the system at low temperatures. As the final result of this thesis, we perform a parametrization of the local four-point vertex in terms of the (three-point) Hedin vertex and screened interactions in the framework of single-boson exchange (SBE) decomposition. Similar to the D-TRILEX approach the computational costs are reduced by neglecting the interaction-irreducible part of the four-point vertex. The approximated vertex is used to calculate the DMFT susceptibility for different interaction strengths at different temperatures. We find that the approximation shows a good agreement in the limits of weak and strong couplings. Thereby, our study highlights the importance of the Hedin vertex for local vertex corrections.
In this work we present a comprehensive analysis of collective electronic fluctuations and their effect on single-particle properties of the Hubbard model. Our approach is based on a standard dual fermion and boson scheme with the interaction truncated at the two-particle level. Within this framework we compare various approximations that differ in the set of diagrams (ladder vs exact diagrammatic Monte Carlo), and/or in the form of the four-point interaction vertex (exact vs partially bosonized). This allows to evaluate the effect of all components of the four-point vertex function on the electronic self-energy. In particular, we observe that contributions that are not accounted for by the partially bosonized approximation for the vertex have only a minor effect on electronic degrees of freedom in a broad range of model parameters. In addition, we find that in the regime, where the ladder dual fermion approximation provides an accurate solution of the problem, the leading contribution to the self-energy is given by the longitudinal bosonic modes. This can be explained by the fact that contributions of transverse particle-hole and particle-particle modes partially cancel each other. Our results justify the applicability of the recently introduced dual triply irreducible local expansion (D-TRILEX) method that represents one of the simplest consistent diagrammatic extensions of the dynamical mean-field theory. We find that the self-consistent D-TRILEX approach is reasonably accurate also in challenging regimes of the Hubbard model, even where the dynamical mean-field theory does not provide the optimal local reference point (impurity problem) for the diagrammatic expansion.
Dynamical mean-field theory (DMFT) provides an optimal local approximation for correlated lattice systems by mapping the lattice onto a self-consistent effective impurity model. To account for the missing long-range correlations, we propose a novel extended approach, which we term fluctuating dynamical mean-field theory (fDMFT). It incorporates collective fluctuations of auxiliary impurity models across different sites via functional integration. Technically, this method involves obtaining a family of DMFT solutions on a grid for a self-consistent auxiliary classical field applied to the lattice. While the result can, in principle, be improved diagrammatically, we find that the minimal version of the theory already yields accurate results, with lowest-order diagrammatic corrections offering only minor improvements. This consistent framework, based on our fluctuating local field concept, demonstrates superior performance for the nearly half-filled Hubbard model compared to other known diagrammatic extensions of DMFT.
We establish a way to handle main collective fluctuations in correlated quantum systems based on a fluctuating local field concept. This technique goes beyond standard mean-field approaches, such as Hartree-Fock and dynamical mean-field theories (DMFT), as it includes a fluctuating classical field that acts on the leading order parameter of the system. Effective model parameters of this theory are determined from the variational principle, which allows one to resolve the Fierz ambiguity in decoupling of the local interaction term. In the saddle-point approximation for the fluctuating field our method reproduces the mean-field result. The exact numerical integration over this field allows one to consider nonlinear fluctuations of the global order parameter of the system while local correlations can be accounted for by solving the DMFT impurity problem. We apply our method to the magnetic susceptibility of finite Hubbard systems at half-filling and demonstrate that the introduced technique leads to a superior improvement of results with respect to parental mean-field approaches, without significant numerical complications. We show that the fluctuating local field method can be used in a very broad range of temperatures substantially below the N\'eel temperature of DMFT, which remains a major challenge for all existing theoretical approaches.
We introduce regular series expansion for weakly and moderately correlated fermionic systems based on the fluctuating local field approach. The method relies on explicitly accounting for the leading fluctuating mode(s) and is therefore suitable for medium-sized lattices. It can also be used as a solver for the cluster approximations for infinite-size lattices. We introduce a classical fluctuating field coupled to a fermionic collective mode(s). In this way, fluctuations in selected modes are treated in a nonperturbative way. Other degrees of freedom are accounted for in the diagram expansion performed for each value of the fluctuating field. The method is benchmarked for the U/t=1 and U/t=2 Hubbard lattices at half filling. Results for susceptibility in the antiferromagnetic channel along with the spectral function are compared with the numerically exact quantum Monte Carlo data. Calculations up to the third order of the series expansion are performed and show a uniform convergence to the reference result for the susceptibility. This convergence is observed well below the dynamical mean-field theory (DMFT) Ne\'el temperature and makes our practically simple method applicable in a much wider temperature range than DMFT-based diagrammatic schemes.
Strongly correlated systems often display rich phase diagrams exhibiting different ordered phases involving spin, charge, pairing, or orbital degrees of freedom. The theoretical description of the competition between different instabilities in strongly correlated systems giving rise to this phenomenology, remains one of the holy grails of modern condensed matter theory. It poses a tremendous challenge of both conceptual and computational complexity, and thus the interplay of competing electronic fluctuations constitutes a roadblock to the understanding of the complex phase diagrams of a wide range of correlated quantum materials. This motivates the search for constructing simplified methods to study interplaying collective fluctuations.We introduce a multichannel extension of the recently developed fluctuating field approach to competing collective fluctuations in correlated electron systems. The method is based on a variational optimization of a trial action that explicitly contains the order parameters of the leading fluctuation channels. It gives direct access to the free energy of the system, facilitating the distinction between stable and metastable phases of the system.We apply our approach to the extended Hubbard model, a paradigmatic fermionic lattice model, occupying a prime place in condensed matter theory due to the potential relevance of its repulsive and attractive versions for both electronic materials and artificial systems.Utilising the technique to study the weak to intermediate coupling regime of the repulsive interaction, we find it to capture the interplay of competing charge density wave and antiferromagnetic fluctuations with qualitative agreement with more computationally expensive methods. In addition, the method allows access to excited-state properties, through the one-particle excitation spectrum, and many-body correlation effects, through the self-energy, directly on the real-frequency axis without using numerical analytic continuation techniques. The multichannel fluctuating field approach thus offers a promising route for a numerically low-cost treatment of the interplay between collective fluctuations in small to large systems.Using the introduced multichannel fluctuating field approach, we explore the phase diagram of the extended Hubbard model in both repulsive and attractive regimes, addressing the interplay of fluctuations in the antiferromagnetic, charge density wave, s-wave superconducting, and phase separation channels. Despite the fact that this model has been intensively studied for decades, our novel approach allows us to identify a novel phase that is characterised by the coexistence of collective s-wave superconducting and phase separation fluctuations. These findings resonate with previous observations of interplaying phase separation and superconducting phases in electronic systems, most importantly in high-temperature superconductors. In addition, the multichannel fluctuating field method allows to display the quintessential nature of the extended Hubbard model through the large variety of types of competitions which emerges from the interplaying instabilities. The general nature of the proposed theory, allowing to incorporate a variety of collective modes, makes it a promising tool for studying the interplay of collective fluctuations in strongly correlated fermionic systems.