Charge ordering induced by strong short-range repulsion in itinerant fermion systems typically follows a two-site alternation pattern. However, the covariance matrix spectrum of the one-dimensional, half-filled, spinless $t\ensuremath{-}V$ model reveals a post-Hartree-Fock picture at strong repulsion, with emergent four-site disruptions of the underlying staggered mean-field state. These disruptions are captured in a thermodynamically extensive manner by a compact four-fermion coupled cluster (doubles) state (CCS). Remarkably, all properties of this state may be computed analytically by combinatorial means, and also derived from an exactly solvable correlated hopping Hamiltonian. Furthermore, this coupled cluster state can be reexpressed as a low-rank matrix product state (MPS) with bond dimension exactly four. In addition, we unveil a hidden connection between this coupled cluster ansatz and a Rokhsar-Kivelson state (RKS), which is the ground state of a solvable parent quantum tetramer model. The broad picture that we uncover here thus provides deep connections between several core concepts of correlated fermions and quantum chemistry that have previously enjoyed limited synergy. In contrast to a recent perturbative treatment on top of Hartree-Fock theory, our approach asymptotically captures the correct correlations in the $t\ensuremath{-}V$ model at small $t/V$, and remains a qualitatively accurate approximation even outside the perturbative regime. Our results make the case for further studies of the covariance matrix for correlated electron systems in which ground states have nontrivial unit-cell structure.
Charge ordering induced by strong short-range repulsion in itinerant fermion systems typically follows a two-site alternation pattern. However, the covariance matrix spectrum of the one-dimensional, half-filled, spinless t\ensuremath−V model reveals a post-Hartree-Fock picture at strong repulsion, with emergent four-site disruptions of the underlying staggered mean-field state. These disruptions are captured in a thermodynamically extensive manner by a compact four-fermion coupled cluster (doubles) state (CCS). Remarkably, all properties of this state may be computed analytically by combinatorial means, and also derived from an exactly solvable correlated hopping Hamiltonian. Furthermore, this coupled cluster state can be reexpressed as a low-rank matrix product state (MPS) with bond dimension exactly four. In addition, we unveil a hidden connection between this coupled cluster ansatz and a Rokhsar-Kivelson state (RKS), which is the ground state of a solvable parent quantum tetramer model. The broad picture that we uncover here thus provides deep connections between several core concepts of correlated fermions and quantum chemistry that have previously enjoyed limited synergy. In contrast to a recent perturbative treatment on top of Hartree-Fock theory, our approach asymptotically captures the correct correlations in the t\ensuremath−V model at small t/V, and remains a qualitatively accurate approximation even outside the perturbative regime. Our results make the case for further studies of the covariance matrix for correlated electron systems in which ground states have nontrivial unit-cell structure.
Magnetic and charge order in half-filled and doped finite two-dimensional (8 × 8) clusters described by the extended Hubbard Hamiltonian with medium to large on-site ( U ) and intersite ( V ) Coulomb repulsion were investigated using correlated wavefunctions. The treatment of spatially inhomogeneous correlations was possible thanks to a combination of the local ansatz and the local increments expansion methods. The surprising result is that in the half-filled case the correlations do not influence the transition from the antiferromagnetic (AF) to charge order (CO) phase found in the Hartree–Fock approximation. For the doped systems we found a variety of stripe or superlattice-like structures for small values of V , while for larger V we identified robust CO phases. For smaller doping (δ = 1/8 and 1/4) the charge-majority sublattice has typically inhomogeneous charge distribution and is decorated by various magnetic patterns, while for larger doping (δ = 1/2) the co-phase is homogeneous (ideal) and with superimposed AF order.
In the first part of the present Thesis, the ground state (GS) properties of the quasi-one-dimensional AB₂ Hubbard model are investigated taking the effects of charge and spin quantum fluctuations on equal footing. Using a functional integral approach, combined with a perturbative expansion in the strong-coupling regime, we obtain the Lagrangian density associated with the charge (Grassmann fields) and spin [SU(2) gauge fields] degrees of freedom. In the strong-coupling regime, we derive a perturbative low-energy theory suitable to describe the ferrimagnetic phase at half filling and the phases in the hole-doped regime. At half filling, a perturbative spin-wave analysis allows us to find the GS energy, sublattice magnetizations, and total spin per unit cell in the Lieb ferrimagnetic GS of the effective quantum Heisenberg model, in very good agreement with previous results. In the challenging hole doping regime away from half filling, we derive the corresponding t-J Hamiltonian. Under the assumption that charge and spin quantum correlations are decoupled, the evolution of the second-order spin-wave modes in the doped regime unveils the occurrence of spatially modulated spin structures and the emergence of phase separation in the presence of resonatingvalence-bond (RVB) states. We also calculate the doping-dependent GS energy and total spin per unit cell, including both Zeeman and orbital contributions, in which case it is shown that the spiral ferrimagnetic order collapses at a critical hole concentration. Notably, our analytical results in the doped regime are in very good agreement with density matrix renormalization group (DMRG) studies, where our assumption of spin-charge decoupling is numerically supported by the formation of charge-density waves in anti-phase with the modulation of the magnetic structure. In the second part, motivated by analogy with photonic lattices, we examine the edge states of a one-dimensional trimer lattice in the phases with and without inversion symmetry protection. In contrast to the Su-Schrieffer-Heeger model, we show that the edge states in the inversion-symmetry broken phase of the trimer model turn out to be chiral, i.e., instead of appearing in pairs localized at opposite edges they can appear at a single edge. Interestingly, these chiral edge states remain robust to large amounts of disorder. In addition, we use the Zak phase to characterize the emergence of degenerate edge states in the inversion-symmetric phase of the trimer model. Furthermore, we capture the essentials of the whole family of trimers through a mapping onto the commensurate off-diagonal Aubry-André-Harper model, which allows us to establish a direct connection between chiral edge modes in the two models, including the calculation of Chern numbers.We thus suggest that the chiral edge modes of the trimer lattice have a topological origin inherited from this effective mapping. Also, we find a nontrivial connection between the topological phase transition point in the trimer lattice and the one in its associated two-dimensional parent system, in agreement with results in the context of Thouless pumping in photonic lattices.
Recent theoretical and experimental advances have opened new perspectives on the characterization of strongly correlated phases of matter, adding a new layer of understanding based on concepts and tools borrowed from quantum information theory. We join the effort by investigating, within dynamical mean-field theory (DMFT) and its cluster extension, the local and quasilocal (i.e. short-range) quantum information content of salient landmarks in the phase diagram of the two-dimensional Hubbard model, the cornerstone model for the description of the physics of cuprate materials, and of a closely related model for interacting topological states on the honeycomb lattice. In the first part of the thesis, we focus on the DMFT solution of the Kane-Mele-Hubbard model, at zero temperature. In the thermodynamic limit we find evidence of an interaction-driven discontinuous quantum phase transition between the Z2 quantum spin-Hall insulator and anisotropic antiferromagnetic solutions, with an intermediate regime of coexistence of nontrivial topology and magnetic order. A clear-cut interpretation of these results is given in terms of a rigorous quantification of quantum and classical correlations contained in a single local orbital (which we refer to as intra-orbital mutual information), providing a notion of "statistical distance" from the Hartree-Fock description of the system. The resulting analysis complements the established Green's function based understanding of the relationship between dynamical and static mean-field theories. In particular, we find the magnetic solutions of dynamical mean-field theory to asymptotically approach the corresponding uncorrelated Hartree-Fock states, in the strong coupling limit, in stark contrast with the paramagnetic Mott-Hubbard solution, which in turn reveals a maximally correlated local spin-orbital pair at large interaction strength. Furthermore, these findings cast some light on the relationship between Mott localization and the possible development of nonlocal entanglement. In the second part of the thesis, we provide an alternative view of both the interaction-driven and density-driven paramagnetic Mott transitions in the two-dimensional Hubbard model, in terms of rigorous measures of entanglement and correlation between two spatially separated electronic orbitals, with no contribution from their environment. A space-resolved analysis of cluster dynamical mean-field theory results elucidates the prominent role of the nearest-neighbor entanglement in probing Mott localization: two traditional upper bounds and two recently introduced lower bounds for its magnitude sharply increase at the metal-insulator transition, in contrast with the moderate variation found at all interaction strengths that are sufficiently far from the transition point. At half-filling, the two-site entanglement beyond nearest neighbors is shown to be quickly damped as the inter-site distance is increased within the cluster, suggesting that Mott-Hubbard insulators may follow an area law. However, the size of the simulated clusters does not allow a quantitative analysis of the decay, so that a precise classification of the spatial entanglement properties of the system is left for future study. In the presence of hole-doping, we show how the pseudogap metal separating the Mott-Hubbard insulator from the hole-dominated Fermi liquid features quasilocal entanglement properties that are strikingly similar to the localized Mott phase, while it is separated from the low-entangled Fermi liquid by a discontinuous jump in all the computed entanglement and correlation measures. All the presented results ultimately resolve a conundrum of previous analyses based on the single-site von Neumann entropy, which has been found to monotonically decrease when the interaction is increased, defeating the purpose of capturing and understanding strong electronic correlations with the aid of quantum information concepts. Both the intra-orbital mutual information and the quasilocal two-site entanglement, on the other hand, recover instead the distinctive character of Mott insulators and pseudogap metals as strongly correlated many-body states, demonstrating its central role in future advancements in the field of quantum materials.
We present a generalization of the recently proposed variational cluster perturbation theory to extended Hubbard models at half-filling with repulsive nearest neighbor interaction. The method takes into account short-range correlations correctly by the exact diagonalization of clusters of finite size, whereas long-range order beyond the size of the clusters is treated on a mean-field level. For one dimension, we show that quantum Monte Carlo and density-matrix renormalization-group results can be reproduced with very good accuracy. Moreover we apply the method to the two-dimensional extended Hubbard model on a square lattice. In contrast to the one-dimensional case, a first order phase transition between spin density wave phase and charge density wave phase is found as function of the nearest-neighbor interaction at onsite interactions $U\ensuremath{\geqslant}3t$. The single-particle spectral function is calculated for both the one-dimensional and the two-dimensional system.
Strongly correlated systems on geometrically frustrated lattices can stabilize a large number of interesting phases that includes a wide array of novel Mott insulators in both bosonic and electronic systems. Charge fluctuations in a Mott insulator are suppressed due to strong mutual interaction among the particles. The presence of frustration is of particular importance as the physics it offers is often rich, unexpectedly complicated, and continues to raise many open questions. The thesis elucidates some of these issues on a kagome lattice where strong interactions among the particles in the Mott phase impose non-trivial local constraints depending on the filling fraction on the lattice. These Mott insulators, in addition to featuring unusual magnetic and/or charge ordering, can also harbor topologically ordered states of quantum matter, e.g., resonating valence bond liquids realized in certain quantum dimer models on non-bipartite lattices. The dimer models can be regarded as low-energy effective theories for different types of bosonic models in the strong-coupling limit. Exploring this connection is a central theme of this thesis with the aim of realizing novel strongly correlated ground states. Past studies of these models have revealed the existence of various ordered and disordered phases with distinct signatures. Among these low-energy phases, the presence of a stable topological liquid at a particular point, known as Rokhsar-Kivelson point, in the phase diagram is notable. The classical versions of the dimer model are also known to have garnered a vast interest in various fields ranging from problems of pure mathematical origin to ones in physical chemistry as well as statistical physics. Pioneered by Kasteleyn, several analytical works came forward to exactly calculate the partition function of the problem from which other physical observables can be derived. Classical numerical methods are extensively applied to these models to verify the analytical predictions. We introduce a new classical algorithm here to compute the correlation functions of a classical dimer model on a square (bipartite) and a triangular (non-bipartite) lattice based on a tensor network construction. The method, called tensor network renormalization group, turns out to be a powerful tool for simulating short-ranged gapped systems as inferred from our results benchmarked against the classical Monte-Carlo technique and compared with past analytical studies. One should note that the quantum dimer model at the Rokhsar-Kivelson point can also be described as an infinite temperature canonical ensemble of classical dimers because of the particular structure of the ground state which is an equal weight superposition in the configuration manifold. The geometry of the lattice plays a pivotal role in deciding the nature of the phases that arise in the dimer models. Many physical properties of the dimer liquid phase can be extracted in the simple classical setting which certainly allows for a deep understanding of the classical models to be developed. The liquid phase is gapped on non-bipartite lattices and gapless on bipartite lattices, which is reflected in the decay of correlation functions with spatial distances. In general on non-bipartite lattices, the topological nature of the dimer liquid is characterized by a Z2 topological order which survives even when the model is perturbed away from the Rokhsar-Kivelson point. Stability of this liquid phase not only depends on the lattice geometries but notably on dimer concentrations also. In this context, we focus on a particular variant of the dimer model on a triangular lattice which is known as the quantum fully packed loop model. The model is composed of nonintersecting closed loops made of dimers and governed by the same Hamiltonian as the quantum dimer model. The loop model provides an effective low-energy description of a strongly correlated bosonic system at 1/3 filling on the kagome lattice. The corresponding Bose-Hubbard Hamiltonian consists of nearest-neighbor hopping and all possible repulsive interactions within a hexagonal plaquette. Conspicuous features of the zero-temperature phase diagram for this model include (i) presence of a stable Z2 liquid even without any Rokhsar-Kivelson potential term (in distinction to the standard quantum dimer model), and (ii) an unconventional phase transition from the liquid phase to a novel crystalline phase that has nematic order (dubbed lattice nematic). For a deeper understanding of the physics, a mapping to an Ising gauge theory is presented. The gauge theoretic description provides a useful way to predict the nature of the quantum phase transition to lie in the O(3) universality class. Finally a fermionic model at the same 1/3 filling is considered in which the ground state exhibits a number of exotic local orderings resulting from the spin-charge interplay of electrons. The Hamiltonian comprises nearest-neighbor hopping, strong on-site Coulomb interaction, and repulsive interaction terms only between nearest-neighbors. In the strong correlation limit, this fermionic problem maps to a two-color fully packed loop model – a model in which the loop segments carry an additional quantum number as color on a honeycomb lattice. The effective theory is governed by coherent three-particle ring exchanges and nearest-neighbor antiferromagnetic spin exchanges. The competition between these two leads to a phase diagram composed of a novel plaquette ordered state (known as the plaquette phase) that undergoes phase transition to a new kind of charge ordered state which we call a short loop phase. From our numerical analysis, we conclude that the plaquette phase features an unusual antiferromagnetic order with gapless spin excitations while the charge-ordered state is subjugated by spin fluctuations of localized electrons arranged in small hexagonal loops on the kagome lattice.
Correlated electron states are at the root of many important phenomena including unconventional superconductivity (USC), where electron pairing arises from repulsive interactions.Computing the properties of correlated electrons, such as the critical temperature T c for the onset of USC, efficiently and reliably from the microscopic physics with quantitative methods remains a major challenge for almost all models and materials.In this theoretical work, we combine matrix product states (MPS) with static mean field (MF) to provide a solution to this challenge for quasi-one-dimensional (Q1D) systems: two-and threedimensional materials comprised of weakly coupled correlated 1D fermions.This MPS þ MF framework for the ground state and thermal equilibrium properties of Q1D fermions is developed and validated for attractive Hubbard systems first, and further enhanced via analytical field theory.We then deploy it to compute T c for superconductivity in 3D arrays of weakly coupled, doped, and repulsive Hubbard ladders.The MPS þ MF framework thus enables the quantitative study of USC and high-T c superconductivity-and potentially many more correlated phases-in fermionic Q1D systems based directly on their microscopic parameters, in ways inaccessible to previous methods.This approach further allows one to treat competing macroscopic orders, such as superconducting and insulating ones, on an equal footing.Benchmarks of the framework using auxiliary-field quantum Monte Carlo techniques show that the overestimation of, e.g., T c due to its mean-field component, is near constant in microscopic parameters.These features of the MPS þ MF approach to correlated fermions open up the possibility of designing deliberately optimized Q1D superconductors, from experiments in ultracold gases to synthesizing new materials.