The Hubbard model is a simple but profound theoretical tool for understanding the physics underlying strongly correlated systems. This phenomenology includes, but is not limited to, metal-insulating transitions, charge and spin order (charge density/spin density waves), superconducting phases, non-Fermi liquid physics, among others. Examining one dimensional physical models described by the Hubbard Hamiltonian can teach us much about the related physics of higher dimensional systems. Applying advanced numerical computational techniques such as density matrix numerical renormalization group (DMRG) to one-dimensional manypbody model Hamiltonians allows for the calculation of ground state energies and dynamical spectral functions with extremely high precision and accuracy. This thesis explores the application of DMRG numerical techniques to one-dimensional physical systems described by Hamiltonians beyond the conventional Hubbard model, and the nuanced physical effects observed for these systems across various regimes and phases. A Wannier Hubbard chain composed of non-orthogonal overlapping atomic orbitals was transformed to an orthogonal atomic basis using a non-unitary Lowdin transformation. The calculation of energies, dynamical spectral functions and the photoemission spectrum for this Wannier Hubbard chain revealed phases not previously observed for Hubbard chains at half-filling. Additional analysis and calculations were performed for a CuO chain described by the Luther-Emery Hamiltonian that epitomizes charge-transfer physics. The motivation for studying this CuO chain was previous literature on transition metal oxides (TMOs) and the mapping of multiband Hamiltonians to single band models in certain energy regimes. Finally, we performed computational analysis for a spin-3/2 generalized Hubbard chain. By spanning the full phase space of our spin-3/2 Hubbard chain in terms of chemical potential $\mu$ and external magnetic field $h$ we observed non-typical Cooper pairing states and novel phases for different symmetries of our Hamiltonian.--Author's abstract
The Hubbard model is a simple but profound theoretical tool for understanding the physics underlying strongly correlated systems. This phenomenology includes, but is not limited to, metal-insulating transitions, charge and spin order (charge density/spin density waves), superconducting phases, non-Fermi liquid physics, among others. Examining one dimensional physical models described by the Hubbard Hamiltonian can teach us much about the related physics of higher dimensional systems. Applying advanced numerical computational techniques such as density matrix numerical renormalization group (DMRG) to one-dimensional manypbody model Hamiltonians allows for the calculation of ground state energies and dynamical spectral functions with extremely high precision and accuracy. This thesis explores the application of DMRG numerical techniques to one-dimensional physical systems described by Hamiltonians beyond the conventional Hubbard model, and the nuanced physical effects observed for these systems across various regimes and phases. A Wannier Hubbard chain composed of non-orthogonal overlapping atomic orbitals was transformed to an orthogonal atomic basis using a non-unitary Lowdin transformation. The calculation of energies, dynamical spectral functions and the photoemission spectrum for this Wannier Hubbard chain revealed phases not previously observed for Hubbard chains at half-filling. Additional analysis and calculations were performed for a CuO chain described by the Luther-Emery Hamiltonian that epitomizes charge-transfer physics. The motivation for studying this CuO chain was previous literature on transition metal oxides (TMOs) and the mapping of multiband Hamiltonians to single band models in certain energy regimes. Finally, we performed computational analysis for a spin-3/2 generalized Hubbard chain. By spanning the full phase space of our spin-3/2 Hubbard chain in terms of chemical potential μ and external magnetic field h we observed non-typical Cooper pairing states and novel phases for different symmetries of our Hamiltonian.--Author's abstract
This dissertation discussed four low-dimensional systems: Hubbard ladder and its 2D extension, anisotropic Hubbard ladder, one-dimensional two-orbital t-J model, and Kondo model. All of them are of strongly correlated. Doped cuprates, as strongly correlated systems, have attracted a lot of attention in the condensed matter physics community, not just from the purely theoretical perspective, but also due to the novel applications beyond the conventional semiconductor paradigm. They display complicated phase diagram, defying the conventional rigid band theory, shaking our common sense and driving us to wrestle with many-body physics. With the aid of advanced experimental techniques such as ARPES, its various exotic electronic structure, such as waterfalls, hole pockets, Fermi arcs and kinks have been unveiled and remain open to interpretation. To attack such complicated problems, people usually build various models to mimic the CuO2 planes, which is the common feature of various cuprate compounds and is believed to be mainly responsible for their complicated properties, especially the high temperature superconductivity. In Chapter 3, we simulated the spectral properties of the 2- leg single-band Hubbard ladder and its 2-dimensional extension at and away from half-lling using the numerical tool: the combination of Cluster Perturbation Theory (CPT) with the time-dependent density matrix renormalization group method (tDMRG) as a solver. The main features of the spectrum can be described with a mean-eld dispersion, with kinks and pseudogap traced back to scattering between spin and charge degrees of freedom. As a bonus, we nd that the spectrum of hubbard ladder involves spin-polaron, the bound state of spinon and holon. Interacting one-dimensional electron systems generically behave dierent from higher dimensional systems in the sense that its low-energy excitations are described by Luttinger liquid theory as collective bosonic modes carrying spin and charge separately, the so-called spinons and holons, rather than the coherent quasi-particles in Fermi liquid theory. This phenomenon is known as spin-charge separation, an intrinsic property of 1D system. It can be thought of as a particular case of electron fractionalization. When multiple 1D chains get coupled, how the picture changes? In Chapter 4, we study the spectral function of the anisotropic 2-leg Hubbard ladder, one of the simplest multiple-chain systems. The spectrum can be understood as the scattering resultants of spinon and holons: As the inter-chain hopping is increased, the continuum in the bonding channel moves to higher energies and spinon and holon branches merge into a single coherent quasi-particle band. Simultaneously, the spectrum undergoes a crossover from a regime with two minima at incommensurate values of kx (a Mott insulator), to one with a single minimum at kx = (a band insulator). In addition, the spectrum contains a continuum of scattering states consisting of a triplon and a polaron, accompanied by the formation of bound states with higher spin 3 2 , ferromagnetic \spin bags" in which the hole can move freely. To analyze the formation of quasi-particle, we study the time-evolution of charge and spin degrees of freedom in real space after a hole is injected, which indicates that incoherent holons and spinons can emerge into polarons, that can propagate coherently, after a characterstic time . Multiorbital systems can involve Mott and Hund physics, and are rich in various phenomena, including orbital selective Mott transitions, spin-orbital separations, and pairing density wave due to the complex interplay between spin, charge and orbital degrees of freedom. Therefore, it can capture many unique features in real strongly correlated systems, such as iron pnictides and ruthenates, and thus attract a lot of investigations. In Chapter 5, we comprehensively study a one-dimensional two-orbital model at and below quarter lling, which realizes a number of unconventional phases, by means of DMRG and some analytical calculations. In particular, we nd that the system supports an extensive density wave in which excitons quasicondense with nite center-of-mass momentum. In this phase, excitons behave as hardcore bosons without charge order. In addition, excitons can pair to form biexcitons in a state that is close to a charge density wave instability. Finally, a genuine orbital-selective paired state (metallic plus spin-gapped superconductor) can be realized when pairing dominates over the interorbital repulsion. Kondo problem, as one of the most studied and best understood correlated systems, has been studied by various techniques, but the internal structure of its ground state has two deeply con icting pictures: At strong coupling limit, the system is essentially composed of a scattering center, which is a tightly bound singlet formed by the impurity and a localized electron at r0, and the remaining conduction electrons that are decoupled to the impurity and remain almost \free". At weak enough couplings, the singlet extends to the entire volume and the impurity will couple mostly to one electron at the Fermi level. In chapter 6, we provide a coherent picture to unveil the puzzle in the context of quantum information theory by deconstructing the Kondo singlet, both in real and energy space, and measuring the spin correlations between the impurity and the invididual free electron eigenstate based on two dierent measures. As a bonus, we can identify \projected natural orbitals" that can be used as a \good" approximate wavefunctions for simulations, and a quasi-order parameter that determines the crossover from weak to strong coupling regimes and furthermore oers the means to measure the Kondo screening length K. This screening length might be used to characterize the \size" of the Kondo cloud.
Strongly correlated systems belong to a class of materials in which electron correlations play an important role. Correlated systems display many unconventional behaviours like high temperature superconductivity, fractionalised excitations, extremely fast non-linear optical responses and many more exotic properties. Thus strong correlated materials exhibit many interesting physics which have potential applications in a wide range of areas.In this Thesis, we explore the numerical simulation of a strongly correlated quasi one dimensional organic material Mo3S7(dmit)3.First, we propose a low energy Hamiltonian which is the Hubbard model on triangular lattice at two thirds filling to describe the low energy physics of the material Mo3S7(dmit)3 based on the experimental and numerical (DFT calculations) by Llusar et al. (Llusar et al. (2004)) investigations of this material. At the heart of this model lies a confluence of many interesting phenomena in strongly correlated system such as Kondo physics, symmetryprotected-topologically-ordered phase and spin liquids.We have also employed analytical techniques to show that the low energy physics of the model in the molecular limit is captured by the spin-one Heisenberg model and the ground state is in the Haldane phase. The model can be also mapped on to the Hubbard-Kondo lattice model with ferromagnetic interactions at half filling, whose ground state is believed to be in the Haldane phase. This mapping also helps us to understand the origin of insulating behaviour in this model.Matrix product states are one of the efficient numerical techniques to investigate onedimensional strongly correlated models. We have used the matrix product state formalism of DMRG to simulate the Hubbard model on the triangular necklace lattice at two-thirds filling. We have demarcated different phases exhibited by this model. From ourcalculations, we find that the model displays an unusual insulating phase away from half filling and the ground states of the model are found be in the Haldane phase. Properties such as the charge gap and the spin gap for the model have been calculated and compared with experiments.The Haldane phase is a symmetry-protected-topologically-ordered phase with edge states and a non-local string order. In our simulation using matrix products states, we see all these signatures, in addition to the double degeneracy in the entanglement spectrum that characterizes the Haldane phase. We find that the Haldane phase is robust despite the charge fluctuations in the model and the parity (inversion) symmetry protects the Haldane phase in fermionic models.The final part of the thesis deals with finding the tight-binding hopping integrals of Mo3S7(dmit)3 using density functional theory. We make an unitary transformation of Kohn-Sham orbitals obtained using DFT to Wannier orbitals. Using the overlap of Wannier orbitals in the real space, we find the magnitude of tight-binding integrals. From these tight-binding integrals we arrive at low energy effective models that describe the material Mo3S7(dmit)3
In this Thesis, we develop and apply an accurate method to determine the ground-state properties of strongly-correlated electrons in the framework of lattice model Hamiltonians. In lattice density-functional theory (LDFT) the basic variable is the one-particle density matrix γ. From a generalized HK theorem, the ground state energy Egs[γgs] = minγ E[γ] is obtained by minimizing the energy-functional E[γ] over all the physical or representable γ. The energy functional can be divided into two contributions: the kinetic-energy functional T [γ], which linear dependence on γ is exactly known, and the correlation-energy functional W [γ], which dependence on γ is not explicitly known. Finding accurate approximations for W [γ] constitutes the actual challenge of this thesis. Part of this work is based on previous studies which derive an approximation of W [γ] for the Hubbard Hamiltonian based on scaling hypothesis and an exact analytical results for the Hubbard dimer. However, this approach is limited to spin independent and homogeneous systems. In order to extend the scope of LDFT, we have developed three different approaches to derive W [γ] in order to study broken symmetry problems. First we extend the previous scaling functional to system having charge transfer. By a systematic study of the dependence of W [γ] on the charge distribution we find similar scaling properties as for the homogeneous case. An extension to the Hubbard model on bipartite lattices is then derived and applied to finite and infinite systems with repulsive and attractive interactions. The high accuracy of this functional is demonstrated. Nevertheless, this approach is difficult to transfer to more complex systems, since the calculation of W [γ] applies to the system as a whole. To overcome this problem, we derive another approximation based on local scaling properties. This functional is formulated on-site so that it can be applied to any ordered or disordered Hamiltonian with on-site interaction. As applications we study the metal-insulator transition in the ionic Hubbard model in oneand two-dimensions, as well as the one-dimensional Hubbard chain with first and second nearest neighbor hoppings. Finally, we develop a numerical approach of W [γ], on the basis on exact diagonalizations of an effective many-body Hamiltonian corresponding to a cluster surrounded by an effective medium. This effective Hamiltonian depends on the density matrix γ and allows to derive approximation to W [γ] which improve systematically with increasing cluster size. The formulation is spin-dependent and allows a straightforward generalization to multi-orbital correlated systems such spd-Hamiltonians. In addition it take into account the effects of short-range charge and spin fluctuations in the functional. The accuracy of the method is demonstrated for the Hubbard model by comparison with the Bethe-Ansatz solution (1D) and quantum Monte Carlo simulations (2D). Finally, an outlook or relevant future developments of the theory is provided.
This PhD thesis is concerned with the investigation of Extended Hubbard Models on one-dimensional lattices (chains); the approach used to such investigation is that of determining exact results. The extended Hubbard models are models of correlated electrons on lattices; they are the extensions of a model proposed by Hubbard in \\cite{HUB} to explain the metal-insulator transition in d-transition compounds as the effect of electronic correlations, usually neglected in band theories. Later on, a need for extensions of such model was first felt within the context of high-temperature superconductivity; indeed, the different behaviour of doped cuprates with respect to conventional superconductors suggested that a microscopic theory of this phenomenon could be formulated in terms of electron-electron interaction, without explicitly invoking the phonon coupling, like in BCS theory. Although an exhaustive microscopic formulation for cuprate superconductivity has not been achieved yet, the Extended Hubbard Models have been in the meanwhile applied to other problems in condensed matter; they are actually considered the reference paradigm for treating all those systems in which electronic correlations cannot be neglected. \\\\As observed above, this thesis focuses in particular on 1-D chains: indeed in last years the progress in technological synthesization and small-scale observations has shown that there are many classes of materials exhibiting a strong one-dimensional character, such as organic (super)conductors, linear-chain polymers, quantum wires, quantum-dot chains, one-dimensional cuprates. Many experimental results confirm that such materials exhibit a quite rich behaviour, with different phases, charge-spin separation, as well as a strong electronic correlations. However, a sufficient understanding of these phenomena on a theoretical point of view has not been reached yet. This is due to the fact the usual theoretical methods can be shown to fail in D=1, and theoreticians are thus forced to develop new schemes for approaching the problem of many interacting fermions in such dimension. The latter therefore represents a fascinating challenge. Some progress has been made and many aspects are nowadays more clear; nevertheless, due to the lack of traditional techniques, the need for a comparison with exact results is perhaps more urgent in D=1 than in higher dimensions. The aim of this thesis is to provide some results to the research in this field. The present work is organized as follows: the two first chapters are introductory, while chapters 3 and 4 mostly contain the author's original contribution. More explicitly, {\\bf chapter 1} is an introduction to the Hubbard models (both the ordinary and the Extended) and is meant for the reader who is non-familiar with these models. We tried to emphasize the motivation that historically led to their introduction and the physical contexts in which they are applied, not necessarily in one-dimension. \\\\{\\bf Chapter 2} is instead devoted to general problematics of one dimensional physics. We have tried to stress that there is a number of physically interesting materials that can be regarded as actual 1-D systems; we give a brief account of the difficulties leading the usual theoretical approaches, such as mean-field and Fermi Liquid, to fail in D=1. While briefly describing the important results of the proposed alternative formulations (Luttinger Liquid, Renormalization Group), we also point out the points that are still unsatisfactory, and emphasize the importance that exactly integrable models have in this field. \\\\Matching the subjects of chapter 1 and 2, the subsequent ones contain the results of our investigation of exactly solvable Extended Hubbard model on 1-D chains. \\\\We wish to emphasize to the reader non familiar with integrable systems that the literature on this subject is often strongly concerned with the mathematical aspects of the involved methods, leaving the determination of the physical features of the derived integrable models as a secondary issue. On the contrary, we believe that both aspects of the research deserve a relevant role in the study. For these reasons, while chapter 3 contains new results about the general formulation of integrability for fermionic systems, chapter 4 is devoted to the investigation of the physical features for some models whose integrability has been proved in the previous chapter. \\\\More explicitly, in {\\bf chapter 3} (apart from a preliminary introduction of sec.3.1) the theory of integrable {\\it fermionic} systems has been developed within the frame of the Quantum Inverse Scattering Method (QISM). The latter is a technique for obtaining integrable models, traditionally formulated with success for spin systems; its more recent application to electron systems was leaving many unsatisfactory aspects. To overcome this weaknesses, in sec.3.2 we both clarify the theory of matrix representation for fermionic operators, and describe a method for obtaining integrable models of fermions (straightforwardly readable in terms of fermion operators), starting from the the solutions of a mathbbC-number equation (known as Yang-Baxter Equation). In sec.3.3 we first work out a general method of search for solutions of such equation; secondly we explicitly find 96 solutions, corresponding to 96 integrable Extended Hubbard models (most of which are new) for which a set of mutually commuting operators is proved to exist. In sec.3.4 we formulate a general theorem concerning the symmetries of the integrable models in QISM, and widely discuss the symmetries and supersymmetries for the class of extended Hubbard Models.\\\\ {\\bf Chapter 4} is devoted to the investigation of the physical properties of the integrable Extended Hubbard models found in chapter 3. We introduce a technique, called Sutherland's species technique, that, when applicable, yields an effective reduction of the Hilbert space and considerably simplifies the problem of diagonalizing the Hamiltonian. In fact, such technique is proved to be applicable to all the 96 models found above, and is used to determine the exact ground state phase diagram and the thermodynamics of the models. In particular we both recover in a quite straightforward way the phase diagram of a known model, and that of two new models (Model 2 and Model 3) that were not known before. \\\\The phase diagram exhibit structured forms with respect to the filling (density of electrons) and the on-site Coulomb repulsion (U); the pressure and the compressibility in the ground state are also calculated. Model 2 exhibits a superconducting phase particularly enhanced towards positive values of U, as well as a band-controlled insulator-superconductor transition at half filling; model 3 is the first example of exactly solved model with an asymmetric shape with respect to half-filling, due to the absence of particle-hole invariance of the Hamiltonian; a filling controlled metal-insulator transition is found to occur for this model. Generalizations to the other cases are also discussed. \\\\As to the thermodynamics, we compute the exact partition function of Model 3, which we believe to be particular worth of interest due to the above asymmetry. We then derive the exact specific heat of the model as a function of the temperature, which exhibits an interesting two-peak behaviour as well as a nearly universal crossing point. These results are discussed and compared with similar ones present in the literature. The chapters are of course linked each to another according to the above scheme; nevertheless, it has been a purpose of the author to make them as independently readable as possible. In particular, the reader who is more interested in the physical aspects of the models rather than in the general formalism of fermionic QISM can skip chapter 3 (at least in a first-sight reading) and pass directly to chapter 4; apart from some references to previous formulas the understanding should not be affected.\\\\{\\it \\noindent \\underline{Notational Remark:}} The customary symbol to denote the electron filling is n; this has in fact been used throughout the two first introductory chapters. Nevertheless, in order to avoid possible misunderstanding with other extensive quantities, in chapter 3~and~4~the~symbol~has been changed into rho
We derive a ``Wannier-Hubbard'' model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long-range hopping and interactions, with new terms such as correlated hopping and ferromagnetic direct exchange, among others. We numerically study the one-dimensional version of the model at half-filling using the density matrix renormalization group method, unveiling a rich phase diagram as a function of the interaction U and the overlap s with metallic and ferromagnetic phases separated by a ferrimagnetic region. Our results indicate a path toward understanding emergent phases under pressure and beyond standard model Hamiltonians.
We investigate three different types of quantum phase transition occurring in quasi one-dimensional systems theoretically and numerically. First, we study the band-insulator to Mott-insulator transition occurring in charge-transfer complexes, for which the half-filled one-dimensional ionic Hubbard model is considered to be the prototype model. The study is carried out by first deriving an effective spin-one model, and then studying the model numerically using the density matrix renormalization group. We perform a careful finite-size scaling analysis of the mass gaps, order-parameters, and relative susceptibility. We confirm the existence of two quantum critical points. Analysis of the critical exponents confirms that the band-insulator-to-spontaneously-dimerized phase transition belong to the 2D Ising class. The spontaneously dimerized phase undergoes a phase transition to the Mott-insulator which is an infinite-order. Second, we investigate the Mott metal-insulator transition for the half-filled Hubbard model with both nearest-neighbor t and next-nearest-neighbor t′ hopping terms. We study the model using the bosonization approach and density matrix renormalization group simulations. An effective low-energy Hamiltonian that describes the insulator-metal transition is derived. We present results of density matrix renormalization group calculations of spin and charge distribution in various sectors of the phase diagram. The numerical results support the picture derived from the effective theory and give evidence for the complete separation of the transitions involving the spin and the charge degrees of freedom. Finally, we investigate quantum phase transitions phases in low-dimensional fermionic and spin models that go from uniform to spatially inhomogeneous, i.e., dimerized, trimerized, or incommensurate, phases. We propose a new approach based on studying the length dependence of the von Neumann entropy and its corresponding Fourier spectrum for finite segments in the ground state of finite chains. Peaks at a nonzero wave vector are indicators of oscillatory behavior in decaying correlation functions and also provide significant information about certain relevant features of the excitation spectrum; in particular, they can identify the wave vector of soft modes in critical models.