This paper explores the numerical study of quantum many-body systems with an emphasis on exact diagonalization techniques. The complexity of strongly correlated systems, often governed by large Hilbert spaces, presents significant computational challenges, making exact solutions difficult. In this work, we examine methods to simplify these systems by leveraging techniques such as the Schrieffer-Wolff transformation, which decouples high-energy and low-energy states, and the use of symmetry operators to block-diagonalize Hamiltonians and so on. These approaches are demonstrated with examples such as the hydrogen atom and a lambda system. The second part of the paper focuses on specific case studies, including a one-dimensional spin model and Bose-Hubbard model. The latter is crucial for understanding the behavior of interacting bosons in lattice systems and phenomena such as the superfluid-Mott insulator transition. We present a detailed investigation of the phase diagram for the one-dimensional Bose-Hubbard model using both exact diagonalization and mean field theory, providing insights into its quantum phase transitions. This study underscores the potential of exact diagonalization in quantum simulations and highlights its relevance for experimental setups involving trapped ions and superconducting qubits.
This paper explores the numerical study of quantum many-body systems with an emphasis on exact diagonalization techniques. The complexity of strongly correlated systems, often governed by large Hilbert spaces, presents significant computational challenges, making exact solutions difficult. In this work, we examine methods to simplify these systems by leveraging techniques such as the Schrieffer-Wolff transformation, which decouples high-energy and low-energy states, and the use of symmetry operators to block-diagonalize Hamiltonians and so on. These approaches are demonstrated with examples such as the hydrogen atom and a lambda system. The second part of the paper focuses on specific case studies, including a one-dimensional spin model and Bose-Hubbard model. The latter is crucial for understanding the behavior of interacting bosons in lattice systems and phenomena such as the superfluid-Mott insulator transition. We present a detailed investigation of the phase diagram for the one-dimensional Bose-Hubbard model using both exact diagonalization and mean field theory, providing insights into its quantum phase transitions. This study underscores the potential of exact diagonalization in quantum simulations and highlights its relevance for experimental setups involving trapped ions and superconducting qubits.
We study quantum (T = 0) phases of strongly-correlated matter, and their possible implementation in a quantum simulator. We focus on the non-perturbative regimes of 1D spin-boson models. As a reference physical system we consider trapped-ion chains. We realize complex many-body states, such as a ground state exhibiting magnetic frustration, a lattice gauge theory, and a topological insulator. The exquisite control over these phases offered by a quantum simulator opens up exciting possibilities for exploring the exotic phenomena emerging in these systems, such as enhanced fluctuations and correlations. We address the non-perturbative regimes of the phase diagrams by means of mean-field theories and the numerical algorithm DMRG. We have established the universality class of the continuous transition in the spin-boson chain, the existence of a first order phase transition when the system is endowed with a gauge symmetry, and the possibility of probing topological states of matter in these systems. Our results show that some of the most exotic phases of quantum matter can be readily realized in trapped-ion quantum simulators. This offers the possibility of exploring these physical models beyond their original realm of applicability, which may provide us with new insights on both theoretical and applied fields of physics, ranging from high-energy processes to low-energy cooperative phenomena.
Abstract Exact diagonalization (ED) techniques are a powerful method for studying many-body problems. Here, we apply this method to systems of few bosons in an optical lattice, and use it to demonstrate the emergence of interesting quantum phenomena such as fragmentation and coherence. Starting with a standard Bose–Hubbard Hamiltonian, we first revise the characterisation of the superfluid to Mott insulator (MI) transitions. We then consider an inhomogeneous lattice, where one potential minimum is made much deeper than the others. The MI phase due to repulsive on-site interactions then competes with the trapping of all atoms in the deep potential. Finally, we turn our attention to attractively interacting systems, and discuss the appearance of strongly correlated phases and the onset of localisation for a slightly biased lattice. The article is intended to serve as a tutorial for ED of Bose–Hubbard models.
The study of strongly correlated quantum many-body systems is an outstanding challenge. Highly accurate results are needed for the understanding of practical and fundamental problems in condensed-matter physics, high energy physics, material science, quantum chemistry and so on. Our familiar mean-field or perturbative methods tend to be ineffective. Numerical simulations provide a promising approach for studying such systems. The fundamental difficulty of numerical simulation is that the dimension of the Hilbert space needed to describe interacting systems increases exponentially with the system size. Quantum Monte Carlo (QMC) methods are one of the best approaches to tackle the problem of enormous Hilbert space. They have been highly successful for boson systems and unfrustrated spin models. For systems with fermions, the exchange symmetry in general causes the infamous sign problem, making the statistical noise in the computed results grow exponentially with the system size. This hinders our understanding of interesting physics such as high-temperature superconductivity, metal-insulator phase transition. In this thesis, we present a variety of new developments in the auxiliary-field quantum Monte Carlo (AFQMC) methods, including the incorporation of symmetry in both the trial wave function and the projector, developing the constraint release method, using the force-bias to drastically improve the efficiency in Metropolis framework, identifying and solving the infinite variance problem, and sampling Hartree-Fock-Bogoliubov wave function. With these developments, some of the most challenging many-electron problems are now under control. We obtain an exact numerical solution of two-dimensional strongly interacting Fermi atomic gas, determine the ground state properties of the 2D Fermi gas with Rashba spin-orbit coupling, provide benchmark results for the ground state of the two-dimensional Hubbard model, and establish that the Hubbard model has a stripe order in the underdoped region.
Many strongly correlated quantum systems are difficult to study numerically because of the exponential growth of the Hilbert space combined with the failure of numerical methods in important parameter regimes. This includes the long-standing problems of high-temperature superconductivity and frustrated magnetism. A promising solution to this dilemma are quantum simulators, well-controlled (synthetic) quantum systems, emulating model Hamiltonians not only of condensed matter systems, where parameters can be tuned at will and model complexity can be added step by step. This dissertation presents numerical simulation studies that are motivated by quantum simulators. Using large-scale quantum Monte Carlo computer simulations and mean-field theory the semiquantitative ground state phase diagram of a Penning ion trap quantum simulator, realizing a two-dimensional model of quantum magnetism with long-range interactions, is obtained. We study also thermal and quantum phase transitions in one-dimensional transverse-field Ising models with long-range interactions, which exhibit a Kosterlitz-Thouless transition and universality classes with continuously varying critical exponents. The second part of this thesis is concerned with the Fermi-Hubbard model, which has been realized recently with ultracold atoms in optical lattices, both for repulsive and attractive interactions. Equipped with a quantum gas microscope, which allows single-site single-atom detection, these experimental setups can collect histograms of the particle number from repeated projective measurements. This dissertation presents a method to compute such full counting statistics for quadratic operators such as particle number or magnetization in the framework of determinantal quantum Monte Carlo. From an analysis of the full counting statistics of the particle number for different subsystem sizes the size of preformed pairs or Cooper pairs in the attractive Hubbard model is inferred. Furthermore, excellent agreement of the numerically computed probability distribution of the staggered magnetization with a recent quantum gas experiment demonstrates that current experiments are capable of resolving the differences between the Hubbard model and its limiting Heisenberg model. An extensive method section reviews the stochastic series expansion quantum Monte Carlo method for Ising models in a transverse field, which is free of the sign problem for arbitrary interactions, with special emphasis on the efficient simulation of long-range interactions. Also a self-contained introduction to the determinantal quantum Monte Carlo method is provided.
The Bose-Hubbard model describes the physics of a system of bosonic ultracold atoms in an optical lattice, in which a phase transition is present between a superfluid phase and a Mott insulator one. \nThe exact solution of this Hamiltonian is only feasible to find the ground-state of small systems, while other techniques (as mean-field schemes or quantum Monte Carlo) are necessary to study systems of larger size. \n \nAs a first application, we study the trapped model - relevant for the comparison with current experiments - through an inhomogeneous mean-field scheme. We describe some signatures of the phase crossover between superfluid and Mott insulator. In particular, the visibility of the quasimomentum distribution shows some kinks as a function of the lattice depth; we describe these features and we link them with the ones observed in other works in the literature. \n \nAs a second application, we use quantum Monte Carlo techniques to study the one-dimensional Bose-Hubbard model with long-range interactions and we focus on the appearance of the Haldane insulating phase, distinguishable from the Mott one through the presence of non-local hidden order. \nNon-local correlation functions are also used to describe the difference between the superfluid phase and the Mott insulator one.
The Bose-Hubbard model provides a foundational paradigm for exploring quantum phase transitions in many-body systems. This thesis presents a systematic investigation into this model and its extensions, designed to provide a clear path for understanding both the rich underlying physics and the sophisticated numerical methods required for its study. Our approach is sequential: we begin with the standard one-dimensional Bose-Hubbard model, introduce complexity via the extended model with long-range interactions, and conclude by analyzing the impact of dissipation in a cavity-coupled open quantum system.To navigate these regimes, we implement and apply a suite of powerful computational techniques, including Density Matrix Renormalization Group (DMRG), finite-temperature Quantum Monte Carlo (QMC), and Mean-Field Theory (MFT). A significant component of this work is the detailed exposition of the implementation and logic of these numerical methods. Through their comparative application, we precisely characterize the equilibrium phase diagrams and benchmark the capabilities of each method. Crucially, our analysis of the open-system dynamics reveals that dissipation replaces the equilibrium phase diagram with one governed by non-equilibrium steady states (NESS), where the system evolves to either a stable solution or a persistent limit cycle.As such, this thesis is intended to serve a dual purpose: it is both a rigorous physical study of quantum phase transitions in a condensed matter system and a selfcontained pedagogical guide for researchers beginning to explore the phenomenology of quantum phase transitions through numerical schemes.