This dissertation examines the impact of long-range interactions in lattice models of low-dimensional strongly correlated systems with a focus on their relevance to anomalous electronic transport. Traditionally, the Hubbard model forms the basis of theoretical and numerical investigations of strongly correlated quantum matter. This effective model constitutes the simplest model of electronic correlation and relies on an approximation that truncates electron-electron interactions to a local, on-site potential. While this approximation has proved valid in several instances, certain unexplained phenomena in correlated materials challenge us to develop new perspectives and approaches.In the first part of this thesis, we discuss the historical motivation for our current work from both a theoretical and an experimental viewpoint. In particular, we cover the discovery of bad metallic transport and the associated breakdown of Boltzmann theory of electron transport. We further review examples of strongly correlated systems that exhibit bad metallic transport and other exotic phenomena that suggest the possibility of poorly screened electronic interactions acting as a common microscopic mechanism. This general feature justifies the development of a theoretical framework that is capable of examining long-range interactions in a controlled, systematic manner.Motivated by this, we analyze a long-range interacting lattice model for spinless electrons in two dimensions via exact diagonalization on a finite cluster in real space. As this method is susceptible to finite-size errors, we discuss at length its implementation and technical details designed specifically to reduce these errors, namely the use of twisted boundary conditions and the Ewald summation. We determine the phase diagram at zero temperature and demonstrate that the long-range interactions act as a source of self-generated disorder that drives the development of a strongly correlated pseudogap phase, in a manner reminiscent of the classical Efros-Shklovskii Coulomb gap. Furthermore, we establish that this phenomenon is independent of lattice geometry, a fact that represents the broad potential of long-range interactions in giving rise to a novel form of strongly correlated behavior.Following our zero-temperature study, we address the question of whether this self-generated disorder can survive in the presence of thermal fluctuations and local Coulomb repulsion (Hubbard terms) relevant in Mott systems, a situation closer to those in experimental systems. By means of classical Monte Carlo calculations, we show that not only does the self-generated disorder survive, but that it also acts as a microscopic mechanism that generates bad metallic transport. Upon further investigation, we determine that the long-range interactions, in combination with quantum fluctuations, cause a transient localization of the charge carriers, thereby suppressing the conductivity values below those predicted in conventional Boltzmann theory, as observed experimentally.In conclusion, we have established that long-range interactions in electronic models act as a microscopic mechanism that is capable of causing exotic phenomena in numerous materials. We conclude that a proper treatment of both quantum fluctuations and long-range interactions should next be studied with the finite temperature Lanczos method, which will act as a bridge between our exact diagonalization and Monte Carlo studies. Overall, this dissertation emphasizes the capability of long-range interactions to produce novel phenomena and elicits further thought-provoking questions concerning the interplay with Mott-Hubbard physics and external disorder, crucial in metallic systems.
This dissertation examines the impact of long-range interactions in lattice models of low-dimensional strongly correlated systems with a focus on their relevance to anomalous electronic transport. Traditionally, the Hubbard model forms the basis of theoretical and numerical investigations of strongly correlated quantum matter. This effective model constitutes the simplest model of electronic correlation and relies on an approximation that truncates electron-electron interactions to a local, on-site potential. While this approximation has proved valid in several instances, certain unexplained phenomena in correlated materials challenge us to develop new perspectives and approaches.In the first part of this thesis, we discuss the historical motivation for our current work from both a theoretical and an experimental viewpoint. In particular, we cover the discovery of bad metallic transport and the associated breakdown of Boltzmann theory of electron transport. We further review examples of strongly correlated systems that exhibit bad metallic transport and other exotic phenomena that suggest the possibility of poorly screened electronic interactions acting as a common microscopic mechanism. This general feature justifies the development of a theoretical framework that is capable of examining long-range interactions in a controlled, systematic manner.Motivated by this, we analyze a long-range interacting lattice model for spinless electrons in two dimensions via exact diagonalization on a finite cluster in real space. As this method is susceptible to finite-size errors, we discuss at length its implementation and technical details designed specifically to reduce these errors, namely the use of twisted boundary conditions and the Ewald summation. We determine the phase diagram at zero temperature and demonstrate that the long-range interactions act as a source of self-generated disorder that drives the development of a strongly correlated pseudogap phase, in a manner reminiscent of the classical Efros-Shklovskii Coulomb gap. Furthermore, we establish that this phenomenon is independent of lattice geometry, a fact that represents the broad potential of long-range interactions in giving rise to a novel form of strongly correlated behavior.Following our zero-temperature study, we address the question of whether this self-generated disorder can survive in the presence of thermal fluctuations and local Coulomb repulsion (Hubbard terms) relevant in Mott systems, a situation closer to those in experimental systems. By means of classical Monte Carlo calculations, we show that not only does the self-generated disorder survive, but that it also acts as a microscopic mechanism that generates bad metallic transport. Upon further investigation, we determine that the long-range interactions, in combination with quantum fluctuations, cause a transient localization of the charge carriers, thereby suppressing the conductivity values below those predicted in conventional Boltzmann theory, as observed experimentally.In conclusion, we have established that long-range interactions in electronic models act as a microscopic mechanism that is capable of causing exotic phenomena in numerous materials. We conclude that a proper treatment of both quantum fluctuations and long-range interactions should next be studied with the finite temperature Lanczos method, which will act as a bridge between our exact diagonalization and Monte Carlo studies. Overall, this dissertation emphasizes the capability of long-range interactions to produce novel phenomena and elicits further thought-provoking questions concerning the interplay with Mott-Hubbard physics and external disorder, crucial in metallic systems.
In this work we investigate some aspects of the physics of strongly correlated systems by taking into account both electron-electron and electron-phonon interactions as basic mechanisms for reproducing electronic correlations in real materials. The relevance of the electron-electron interactions is discussed in the first part of this thesis in the framework of a self-consistent theoretical approach, named Composite Operator Method (COM), which accounts for the relevant quasi-particle excitations in terms of a set of composite operators that appear as a result of the modification imposed by the interactions on the canonical electronic fields. We show that the COM allows the calculation of all the relevant Green’s and correlation functions in terms of a number of unknown internal parameters to be determined self-consistently. Therefore, depending on the balance between unknown parameters and self-consistent equations, exact and approximate solutions can be obtained. By way of example, we discuss the application of the COM to the extended t-U- J-h model in the atomic limit, and to the two-dimensional single-band Hubbard model. In the former case, we show that the COM provides the exact solution of the model in one dimension. We study the effects of electronic correlations as responsible for the formation of a plethora of different charge and/or spin orderings. We report the phase diagram of the model, as well as a detailed analysis of both zero and finite temperature single-particle and thermodynamic properties. As far as the single-band Hubbard model is concerned, we illustrate an approximated selfconsistent scheme based on the choice of a two-field basis. We report a detailed analysis of many unconventional features that arise in single-particle properties, thermodynamics and system’s response functions. We emphasize that the accuracy of the COM in describing the effects of electronic correlations strongly relies on the choice of the basis, paving the way for possible multi-pole extensions to the twofield theory. To this purpose, we also study a three-field approach to the single-band Hubbard model, showing a significant step forward in the agreements with numerical data with respect to the two-pole results. The role of the electron-phonon interaction in the physics of strongly correlated systems is discussed in the second part of this thesis. We show that in highly polarizable lattices the competition between unscreened Coulomb and Fröhlich interactions results in a short-range polaronic exchange term Jp that favours the formation of local and light pairs of bosonic nature, named bipolarons, which condense with a critical temperature well in excess of hundred kelvins. These findings, discussed in the framework of the so-called polaronic t-Jp model, are further investigated in the presence of a finite on-site potential ~U , coming from the competition between on-site Coulomb and Fröhlich interactions. We discuss the role of ~U as the driving parameter for a small-to-large bipolaron transition, providing a possible explanation of the BEC-BCS crossover in terms of the properties of the bipolaronic ground state. Finally, we show that a hard-core bipolarons gas, studied as a charged Bose-Fermi mixture, allows for the description of many non Fermi liquid behaviours, allowing also for a microscopic explanation of pseudogap features in terms of a thermal-induced recombination of polarons and bipolarons, without any assumption on preexisting order or broken symmetries. [edited by Author]
The thesis is a collection of three topics connected together by the common themes of strong interactions, magnetism and quantum phases, such as the Aharonov-Bohm or Berry phase.The first part of the present dissertation discusses the possibility of examining microscopic origins of magnetism in strongly interacting systems by exploiting the setting of ultra-cold atomic gases in optical lattices. We discuss signatures of correlation in the trap, and propose an experiment to measure the phase diagram of itinerant magnetism directly.The second part focuses on the exotic phase of matter exhibiting the Fractional Quantum Hall Effect, which emerges when interacting particles are placed in a very strong magnetic field. We propose a trial ground state wave-function and prove that it is the unique highest density ground state of a well-motivated pseudo-potential Hamiltonian. The exchange statistics of quasiparticles are shown to be exotic, and overlaps with results of exact diagonalization arealso discussed. The final part of the thesis studies frustrated magnetic systems, in which competing forces cannot not be satisfied simultaneously, doped with electrons. The interplay of frustration and itinerant behavior generates Berry phases associated with charge transport. We study the effects of these phases on electronic behavior, as well as the effect electrons have on the underlyingmagnetic textures. In the quasi-classical limit, we conjecture a field-driven metal-insulator transition, and discuss persistent currents arising in ground states selected by the presence of charge. In the quantum regime we derive the full Hamiltonian and discuss small fluctuations about the classical results.
In strongly correlated materials, quantum fluctuations taking place at the level of atomic sites play a central role. These local processes are captured nonperturbatively in dynamical mean field theory (DMFT). Nonlocal mechanisms, however, are also suspected to be essential for the proper description of some of these materials, including the well-known high-temperature cuprate superconductors and the more exotic systems of atoms adsorbed on semiconducting surfaces.In this thesis, the effect of nonlocal, potentially long-range fluctuations beyond the DMFT framework is investigated from two angles.First, long-ranged interactions in adatom systems, computed from first principles within the constrained random-phase approximation (cRPA), are treated within the extended DMFT (EDMFT) framework and its combination with the diagrammatic GW method (GW +EDMFT). They are shown to explain some material trends observed in these compounds. In addition, thanks to the spatial and temporal information delivered by GW+EDMFT, they solve existing puzzles raised by different experimental conclusions drawn from different probes.Second, a new approach to the Hubbard model including nonlocal correlation effects is proposed. Formally based on the local expansion of the triply-irreducible functional, this approach, dubbed TRILEX, approximates the renormalized three-leg electron-boson vertex by a local but frequency-dependent vertex computed from an impurity model with retarded density-density and spin-spin interactions. This local vertex is used to construct frequency- and momentum-dependent self-energies capturing nonlocal correlation effects. By construction, this method reconciles two theoretical pictures of cuprate superconductors, namely the spin fluctuation theory at weak interaction strengths and the doped-Mott-insulator picture at strong coupling.This novel approach is applied to the single-band Hubbard model. It is shown to reduce to DMFT at strong coupling and high temperatures, and to fluctuation-exchange theories at weak coupling, while substantial deviations from both limits are observed at intermediate coupling. There, upon doping, antiferromagnetic spin fluctuations are observed to lead to a momentum-differentiated spectral intensity on the Fermi surface, which is reminiscent of the formation of Fermi arcs in photoemission measurements on cuprate superconductors.These two methodological developments are intrinsically linked to algorithmic aspects which are reviewed in the last part of this work. In particular, an open-source library dedicated to massively parallel computations in the field of quantum many-body physics, TRIQS, is presented, with a focus on error estimation through the binning and jackknife methods. The hybridization-expansion continuous-time quantum Monte-Carlo algorithm in the segment picture -- central to the TRILEX method -- and its state-of-the-art implementation are explained. Finally, as a further illustration, a new lightweight method relying on this algorithm and designed for realistic systems, the combined screened-exchange and dynamical DMFT method (SEx+DDMFT), is presented together with an application to the BaCo2As2 compound.
Since the advent of high-Tc cuprate superconductors in 1986, strongly correlated electron systems have attracted much attention. Since the cuprates are essentially two-dimensional, low-dimensional systems have moved into the focus of condensed-matter theory. From a theoretical point of view, one-dimensional systems are of particular interest because there are exact numerical and analytical methods which permit detailed studies and deep insights into the many-body problem. In the first part of this thesis, using the numerically exact methods Exact Diagonalization and the Density-Matrix Renormalization Group (DMRG), we investigate the properties of the Tomonaga–Luttinger liquid which is the generic metallic state of matter in one dimension. In particular, we concentrate on the investigation of the so-called Tomonaga–Luttinger liquid parameter which determines the critical exponent α for the density of states near the Fermi energy. Experimental results for some quasi one-dimensional materials report α≳1, which would imply Kρ≲0.17, a value which cannot be reconciled with the bare Hubbard model where KρH≥0.5, i.e., αH≲1/8. We develop new accurate numerical methods to obtain Kρ and investigate how to obtain such small values for Kρ for slightly doped charge-density-wave insulators. In the second part of this thesis, using the Thermodynamic Bethe Ansatz (TBA) as exact analytical method, we investigate the one-dimensional Hubbard model in the spindisordered regime, which is characterized by the temperature being much larger than the magnetic energy scale but small compared to the Mott–Hubbard gap. Our study is motivated by the controversy about the Mott–Hubbard insulator in infinite dimensions whose ground state is also spin-disordered. In this system the determination of the precise value of the critical interaction strength Uc where the Mott–Hubbard gap closes is still unsolved. Therefore, we provide an example of a Hubbard-type model with a disordered spin background which can be solved exactly. The thermodynamics of our model can be understood in terms of gapped charged excitations with an effective dispersion which are decoupled form the spin degrees of freedom; the latter contribute only entropically. An interpretation of this regime in terms of a putative interacting-electron system at zero temperature leads to a metal-insulator transition at a finite interaction strength above which the gap opens linearly. Our exact results indicate that the strong-coupling expansion of the ground-state energy cannot be used to locate Uc. However, the strong-coupling expansion of the gap permits a reliable extrapolation of the critical interaction strength.
Materials with strongly correlated electrons show a multitude of unconventional phenomena, such as superconductivity or magnetism, that cannot be explained in a single-particle picture and necessitate to take many-body effects into account. A route to explain the origin of these phenomena consists in constructing effective models for these materials that are then solved, often using numerical techniques. Paradigmatic models for two different classes of strongly correlated electron systems are investigated in this thesis: The Hubbard model is a paradigmatic model to describe the Mott metal-insulator transition (MIT) and the Kondo lattice model describes the low-energy physics in heavy fermion compounds. Both models are analyzed numerically using different variations of a quantum cluster technique, the variational cluster approximation (VCA). The first part focuses on the MIT, as it is investigated experimentally in quasi-two-dimensional charge-transfer salts. Its nature and associated universality class are still heavily discussed and both experiments and theoretical approaches come to different conclusions. In this thesis, the Mott transition is investigated on an anisotropic two-dimensional Hubbard model at half-filling. By using a control parameter, which induces this anisotropy, strong evidence for Mott quantum criticality is found in weakly coupled Hubbard chains. The results at zero temperature show that the second-order critical end point Tc of the interaction-driven metal-insulator transition can be tuned down to zero at strong anisotropy. Further results for the antiferromagnetic phase suggest a similar picture and motivate adding the anisotropy as a new axis in the phase diagram to account for a low-temperature critical end point of the Mott transition. The second part of this thesis focuses on unconventional phases that emerge in a paradigmatic model for heavy fermion systems, the Kondo lattice model. Using the VCA, the two-dimensional Kondo lattice model is investigated in the paramagnetic phase as well as in phases with broken symmetry. An antiferromagnetic phase at weak coupling and a phase with Kondo-singlet formation at strong coupling are analyzed. Within the antiferromagnetically ordered region, two phases with different Fermi-surface topology, which are separated by a discontinuous transition, are identified. The model is also tested for s-wave superconductivity as found recently using dynamical mean-field theory, but no indications for robust local pairing are seen within VCA. Instead, nodal d-wave superconductivity is found and analyzed in a large range of couplings and electron fillings, and its interplay with antiferromagnetic order at weak coupling is discussed. This motivates further studies on extended models that might allow for a close comparison with experiments on heavy fermion systems. Understanding the formation of unconventional phases in strongly correlated electron systems is not only of fundamental interest, but it is also essential for designing new functional materials. Although the results of approximate cluster techniques have to be handled with care, the new aspects presented in this thesis pave the way for further investigations in this direction.
The study of strongly correlated materials remains one of the most challenging and active frontiers in condensed matter physics. In these systems, the intricate interplay between electrons' kinetic energy and their mutual Coulomb repulsion gives rise to a plethora of exotic phenomena, from high-temperature superconductivity to giant magnetoresistance, which cannot be explained by conventional one-electron theories. This necessitates the development and application of advanced theoretical and computational methods capable of capturing the essential physics of strong electronic correlations. A diverse array of numerical and analytical techniques has been developed to tackle the many-body problem. However, no single method serves as a panacea; each comes with its own set of strengths and weaknesses, and their domains of applicability vary significantly. The choice of an appropriate approximation is therefore highly dependent on the specific physical system and the scientific question at hand. Different problems may benefit from different, and sometimes complementary, methodological perspectives. This thesis focuses primarily on the application and development of local or quasi-local approaches. The rationale for this focus is rooted in the physical reality of many key correlated materials, such as transition metal oxides, heavy-fermion systems or molecular solids like alkali-doped fullerenes, where the local on-site electronic interaction is the dominant energy scale. By prioritizing the accurate treatment of local physics, these methods provide a robust and computationally efficient approximation for understanding a wide range of material properties. Recent experimental and theoretical advancements—spanning the rich physics of multiorbital compounds, the precise control over interactions in ultracold atomic gases, and the complex interplay in electron-phonon coupled systems—have created an urgent need for theoretical frameworks that can deliver reliable and rapid insights. The methods explored in this work are meant to address these challenges, offering a balance between accuracy and computational feasibility. Given the variety of topics addressed, from methodological developments to their application in diverse physical contexts, this thesis will try to be as detailed and self-contained as necessary, providing a clear exposition of the underlying concepts and technical aspects.