In this dissertation we investigate superconductivity in strongly correlated systems, with a specific focus on copper oxides, known as cuprates. These materials exhibit a variety of emerging phases as we vary parameters such as temperature, doping, and pressure. In addition to the superconducting phase, other phases, such as the pseudogap, remain poorly understood. The pseudogap phase is characterized by a suppression of spectral weight in certain directions in momentum space. Understanding this phase is fundamental to understanding superconductivity, as it is believed that there are signatures of the superconducting phase in the pseudogap phase. The Hubbard model is used to describe strongly correlated systems, as it well describes the competition between the kinetic energy and the Coulomb interaction of electrons. It is believed that much can be learned about cuprates considering the Hubbard model in two spatial dimensions, corresponding to the planes of copper and oxygen, in the presence of doping, arising from the other atoms. However, the model does not have an exact solution in two dimensions, requiring the use of a numerical method for its resolution. In previous work by the group, the model was solved numerically without considering superconductivity via extensions of Dynamical Mean Field Theory (DMFT). This technique maps the Hubbard model onto the Anderson impurity problem, simplifying the resolution. The results obtained revealed two distinct metallic phases, conventional and pseudogap, as the system doping varied. The objective of this dissertation is to verify whether the different metallic phases mentioned above give rise to different superconducting phases. For this, an electron pair formation term was added to the Hamiltonian and new numerical DMFT results were obtained. These results are difficult to understand; to analyze them, we use a phenomenological model that describes electron dynamics at low energies. We built a code that simultaneously adjusts the DMFT curves for the real and imaginary parts of the normal and anomalous self-energies to the phenomenological model for each doping value, allowing the analysis of the model parameters starting from the different metallic regions. Our preliminary results show fluctuations in these parameters when we vary the doping, suggesting that it would be desirable to obtain more accurate DMFT results, which is in progress, so that new adjustments to the phenomenological model can be made.
In this dissertation we investigate superconductivity in strongly correlated systems, with a specific focus on copper oxides, known as cuprates. These materials exhibit a variety of emerging phases as we vary parameters such as temperature, doping, and pressure. In addition to the superconducting phase, other phases, such as the pseudogap, remain poorly understood. The pseudogap phase is characterized by a suppression of spectral weight in certain directions in momentum space. Understanding this phase is fundamental to understanding superconductivity, as it is believed that there are signatures of the superconducting phase in the pseudogap phase. The Hubbard model is used to describe strongly correlated systems, as it well describes the competition between the kinetic energy and the Coulomb interaction of electrons. It is believed that much can be learned about cuprates considering the Hubbard model in two spatial dimensions, corresponding to the planes of copper and oxygen, in the presence of doping, arising from the other atoms. However, the model does not have an exact solution in two dimensions, requiring the use of a numerical method for its resolution. In previous work by the group, the model was solved numerically without considering superconductivity via extensions of Dynamical Mean Field Theory (DMFT). This technique maps the Hubbard model onto the Anderson impurity problem, simplifying the resolution. The results obtained revealed two distinct metallic phases, conventional and pseudogap, as the system doping varied. The objective of this dissertation is to verify whether the different metallic phases mentioned above give rise to different superconducting phases. For this, an electron pair formation term was added to the Hamiltonian and new numerical DMFT results were obtained. These results are difficult to understand; to analyze them, we use a phenomenological model that describes electron dynamics at low energies. We built a code that simultaneously adjusts the DMFT curves for the real and imaginary parts of the normal and anomalous self-energies to the phenomenological model for each doping value, allowing the analysis of the model parameters starting from the different metallic regions. Our preliminary results show fluctuations in these parameters when we vary the doping, suggesting that it would be desirable to obtain more accurate DMFT results, which is in progress, so that new adjustments to the phenomenological model can be made.
Correlated electron systems exhibit a variety of intriguing emergent phenomena, including Mott physics, pseudogap behavior, and unconventional superconductivity. One of the most widely used numerical approaches for investigating these systems is dynamical mean-field theory (DMFT). This dissertation addresses two related problems: how to develop better quantum impurity solvers for DMFT and how to use DMFT results to gain a better understanding of correlated electron systems. The first part of this dissertation develops numerical methods for solving quantum impurity problems, which constitute the central computational task in DMFT calculations. In Chap. 4, we develop a method that combines a tensor-train numerical integration scheme with the inchworm hybridization expansion for quantum impurity problems. Benchmarks on spinless, single-orbital, and multi-orbital impurity models demonstrate the convergence of the Green’s functions to exact or reference results and identify the regimes in which tensor-train compression of Feynman diagrams and the inchworm expansion itself are effective. In Chap. 5, we introduce the concept of counterterms within the hybridization expansion and apply it to a bare hybridization expansion solver that relies on a sum-of-exponentials integration technique. Tests on spinless, multi-orbital, and realistic embedding impurity problems show that counterterms can significantly reduce the required perturbative order and improve the efficiency of hybridization-expansion calculations. The second part of this dissertation applies the cluster extension of DMFT to the single-band Hubbard model. In Chap. 6, we introduce a fluctuation decomposition for the self-energy that eliminates the Fierz ambiguity encountered in conventional fluctuation diagnostics of the Hubbard model. The resulting analysis shows that spin fluctuations make an important contribution to the pseudogap self-energy, while multi-boson contributions are also necessary for a complete description. In Chap. 7, we analyze the spin-fermion coupling and its role in d-wave pairing. Our calculations show that, for antinodal fermions in the pseudogap regime, their coupling to antiferromagnetic spin fluctuations is strongly enhanced relative to the non-interacting limit. A modified Bethe–Salpeter equation analysis further shows that this enhanced spin–fermion coupling boosts the spin-fluctuation-induced contribution to the d-wave pairing susceptibility.
High temperature superconductivity in copper oxides (cuprates) represents one of the most striking phenomena in condensed matter physics. These materials host superconducting states with the highest known critical temperatures, emerging upon doping antiferromagnetic insulator compounds. The antiferromagnetic (AF) insulating and superconducting (SC) phases defy standard descriptions in terms of band picture and conventional phonon-mediated superconductivity. In fact, these phenomena are genuine signatures of strong electronic correlations which hinder effective single-particle descriptions of the many-electron system. After 40 years since their discovery, it is widely accepted that the Hubbard model on the square lattice provides a minimal description of the low-energy electronic properties of cuprates. The model describes the competition between the electronic kinetic energy, modelled by nearest-neighbours hopping t, and the Coulomb repulsion, modelled by a purely local interaction potential U. At half-filling, this competition results in the so-called "Mott localisation" phenomenon, which distinguishes the metallic phase for U/t « 1 from an insulating phase for U/t » 1. The latter is characterised by the almost complete localisation of electrons due to the high energetic cost of hopping towards occupied sites. Interestingly, this basic competition is intimately related to AF ordering and, upon doping, to the formation of the SC state with characteristic d-wave symmetry. The fact that a purely repulsive interaction U is responsible for the formation of a SC state is remarkable, being superconductivity typically associated with an effective attractive interaction. In fact, a d-wave SC state can also be obtained, in general, by considering an attractive potential between electrons of neighbouring sites. Motivated by this observation, in this thesis, we study a modified version of the Hubbard model, dubbed as the "extended Hubbard model", in which we include a nearest-neighbours attractive potential -V. The general goal of this work is to explore the interplay between the purely local repulsion and the non-local attraction. This is not only motivated by the fact that both interactions are, in principle, responsible for d-wave superconductivity, but also by recent experimental observations which strongly suggest that the term -V needs to be included in order to accurately describe the magnetic spectra of some specific compounds. In this thesis, we study the extended Hubbard model using the Hartree-Fock method. Namely, we approximate the ground state by implementing a variational search in the subspace of the many-body Hilbert space of gaussian states. Despite its simplicity, the Hartree-Fock method provides a powerful framework to study competition among different phases, originating from different symmetry breaking mechanisms. In particular, we study the competition between three different phases: the normal phase, characterised by no symmetry breaking, the AF phase, characterised by a lowering of SU(2) symmetry, and the SC phase, characterised by the breaking of U(1) charge conservation. This thesis work led to a number of original results, which can be summarised by the general observation that the non-local attraction -V acts cooperatively with the local repulsion U for the stabilisation of the various phases hosted by the Hubbard model. For the normal phase, we find that the non-local attraction acts as a source of Mott localisation, leading to an effective reduction of the electronic bandwidth. In particular, for values of V larger than a critical value and close to half-filling, we find a strong Mott localisation characterised by the complete flattening of the electronic bands. Interestingly, this result shows an example of Mott localisation that can be described at the level of the Hartree-Fock approximation, whereas Mott localisation in the conventional Hubbard model usually requires more sophisticated approximation schemes. For the AF phase, we restrict our analysis to the half-filled case. We find that the pairing-induced Mott localisation leads to a significant enhancement of the magnetisation, primarily originating from the local repulsion U. Finally, we focus on the superconducting phase and derive self-consistency equations in both singlet and triplet Cooper pairing channels, showing how Cooper pairing can be mediated simultaneously by both the local repulsion and the non-local attraction. Therefore, we numerically investigate the singlet channel and find evidence of "symmetry mixing", namely, the formation of a superconducting gap that is neither symmetric nor anti-symmetric under rotations of π/2 in the plane. We show that symmetry mixing is connected to the emergence of a finite nematic order parameter, that signals the breaking of planar rotational symmetry. This nematic symmetry breaking results in the fact that the renormalisation of bands becomes anisotropic, producing a difference in electronic kinetics in the x and y directions. To summarise, the original results obtained in this thesis show that the non-local pairing provides a different route towards the formation of key strongly correlated phenomena, including Mott localisation and nematic superconductivity, and call for future investigation using more sophisticated methods such as, for example, the Dynamical Mean Field Theory.
Pseudogap physics in strongly correlated systems is essentially scale dependent. We generalize the dynamical mean field theory (DMFT) by including into the DMFT equations dependence on correlation length of pseudogap fluctuations via additional (momentum dependent) self-energy Sigma_k. This self-energy describes non-local dynamical correlations induced by short-ranged collective SDW-like antiferromagnetic spin (or CDW-like charge) fluctuations. At high enough temperatures these fluctuations can be viewed as a quenched Gaussian random field with finite correlation length. This generalized DMFT+Sigma_k approach is used for the numerical solution of the weakly doped one-band Hubbard model with repulsive Coulomb interaction on a square lattice with nearest and next nearest neighbour hopping. The effective single impurity problem is solved by numerical renormalization group (NRG). Both types of strongly correlated metals, namely (i) doped Mott insulator and (ii) the case of bandwidth W
We study the three-band Hubbard model for the copper oxide plane of the high-temperature superconducting cuprates using determinant quantum Monte Carlo and the dynamical cluster approximation (DCA) and provide a comprehensive view of the pairing correlations in this model using these methods. Specifically, we compute the pair-field susceptibility and study its dependence on temperature, doping, interaction strength, and charge-transfer energy. Using the DCA, we also solve the Bethe-Salpeter equation for the two-particle Green's function in the particle-particle channel to determine the transition temperature to the superconducting phase on smaller clusters. Our calculations reproduce many aspects of the cuprate phase diagram and indicate that there is an ``optimal'' value of the charge-transfer energy for the model where Tc is largest. These results have implications for our understanding of superconductivity in both the cuprates and other doped charge-transfer insulators.
Superconductivity in the cuprates exhibits many unusual features. We study the two-dimensional Hubbard model with plaquette dynamical mean-field theory to address these unusual features and relate them to other normal-state phenomena, such as the pseudogap. Previous studies with this method found that upon doping the Mott insulator at low temperature a pseudogap phase appears. The low-temperature transition between that phase and the correlated metal at higher doping is first-order. A series of crossovers emerge along the Widom line extension of that first-order transition in the supercritical region. Here we show that the highly asymmetric dome of the dynamical mean-field superconducting transition temperature Tc(d), the maximum of the condensation energy as a function of doping, the correlation between maximum Tc(D) and normal-state scattering rate, the change from potential-energy driven to kinetic-energy driven pairing mechanisms can all be understood as remnants of the normal state first-order transition and its associated crossovers that also act as an organizing principle for the superconducting state.
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.