We present a quantum Monte Carlo-based approach to detect and compute the most dominant correlations for many-body systems without prior knowledge. It is based on the measurement and analysis of the correlation density matrix between two (small) subsystems embedded in the full (large) sample. In order to benchmark this procedure, we investigate zero-temperature quantum phase transitions in one- and two-dimensional quantum Ising model as well as the two-dimensional bilayer Heisenberg antiferromagnet. The method paves the way for a systematic identification of unknown or exotic order parameters in unexplored phases on large systems accessible to quantum Monte Carlo methods.
We present a quantum Monte Carlo-based approach to detect and compute the most dominant correlations for many-body systems without prior knowledge. It is based on the measurement and analysis of the correlation density matrix between two (small) subsystems embedded in the full (large) sample. In order to benchmark this procedure, we investigate zero-temperature quantum phase transitions in one- and two-dimensional quantum Ising model as well as the two-dimensional bilayer Heisenberg antiferromagnet. The method paves the way for a systematic identification of unknown or exotic order parameters in unexplored phases on large systems accessible to quantum Monte Carlo methods.
We present a quantum Monte Carlo method capable of sampling the full density matrix of a many-particle system at finite temperature. This allows arbitrary reduced density matrix elements and expectation values of complicated nonlocal observables to be evaluated easily. The method resembles full configuration interaction quantum Monte Carlo but works in the space of many-particle operators instead of the space of many-particle wave functions. One simulation provides the density matrix at all temperatures simultaneously, from $T=\ensuremath{\infty}$ to T=0, allowing the temperature dependence of expectation values to be studied. The direct sampling of the density matrix also allows the calculation of some previously inaccessible entanglement measures. We explain the theory underlying the method, describe the algorithm, and introduce an importance-sampling procedure to improve the stochastic efficiency. To demonstrate the potential of our approach, the energy and staggered magnetization of the isotropic antiferromagnetic Heisenberg model on small lattices, the concurrence of one-dimensional spin rings, and the Renyi S2 entanglement entropy of various sublattices of the $6\ifmmode\times\else\texttimes\fi{}6$ Heisenberg model are calculated. The nature of the sign problem in the method is also investigated.
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.
When a system undergoes a quantum phase transition, the ground-state wave function shows a change of nature, which can be monitored using the fidelity concept. We introduce two quantum Monte Carlo schemes that allow the computation of fidelity and its susceptibility for large interacting many-body systems. These methods are illustrated on a two-dimensional Heisenberg model, where fidelity estimators show marked behavior at two successive quantum phase transitions. We also develop a scaling theory which relates the divergence of the fidelity susceptibility to the critical exponent of the correlation length. A good agreement is found with the numerical results.
This work is devoted to the study, the development, and the application of a new systematic method yielding the dominant correlations that govern a quantum many-body state in an unbiased way. The dominant correlations between any two disjoint blocks of a system are extracted by performing a singular value decomposition of the correlation density matrix (CDM) between those blocks. We determine several mathematical properties and features of this method, in particular the consequences of the lattice symmetries or the symmetries intrinsic to the studied state on the singular values spectrum. We investigate the relation between the norm of the CDM – providing a natural measure of the total correlation between the two blocks – and the so-called mutual information, a quantity originally introduced in quantum information theory. This novel tool is utilized for sheding new light on the zero temperature physics of the spin-1/2 frustrated ferromagnetic J1–J2 Heisenberg chain in a magnetic field as well as on the low-energy physics of the spin-1/2 antiferromagnetic Heisenberg model on the two-dimensional kagomé lattice. The states are computed using exact diagonalization and the density matrix renormalization group procedure in the first case, and exact diagonalization only in the second case. This work is introduced in Chapter 1. The first model is then presented in Chapter 2. Chapter 3 introduces the CDM method, and Chapter 4 is devoted to the study of the kagomé antiferromagnet. In the J1–J2 chain, we reveal a vector chiral phase at low magnetic field and a sequence of multipolar Luttinger liquid phases at high field. We explicitly show that these multipolar phases result from the destabilization – driven by a locking mechanism – of the classical spiral ground state in the absence of magnetic field. This point of view is completely new: multipolar phases were known to be a possible destabilization of ferromagnetic phases, but they have never been reported as a destabilization of spiral states yet. Regarding the kagomé antiferromagnet, we address for the first time the question of the nature of the singlet states forming its quite dense singlet spectrum above the ground state. We show that some of these low-lying singlet states have large dimer correlations which do not seem to significantly decrease with the distance, moreover our CDM studies confirm that the dominant correlations in those singlet states are of the dimer-dimer type. Studies of Von Neumann block entropies reveal a very short correlation length on the one hand, and entropies that are roughly independent on the energy of the state under consideration on the other hand. The scenario of a valence bond crystal phase is investigated and the relevance of different kinds of crystals (from the literature or ad hoc) for reproducing the dimer correlations in the 36-site sample is probed.
Strongly correlated systems, i.e., quantum materials for which the interactions between its constituents are strong, are good candidates for the development of applications based on quantum-mechanical principles, such as quantum computers. Two paradigmatic models of strongly correlated systems are heavy-fermionic systems and one-dimensional spin-12 systems, with and without quenched disorder. In the past decade, improvement in computational methods and a vast enhancement in computational power has made it possible to study these systems in a a non-perturbative manner. In this thesis we present state-of-the-art numerical methods to investigate the properties of strongly correlated systems, and we apply these methods to solve a couple of selected problems in quantum condensed matter theory. We start by revisiting the phase diagram of the Falicov-Kimball model on the square lattice which can be considered as a heavy-fermionic systems. This model describes an interplay between conduction electrons and heavy electrons and reveals several distinct metal-insulator phase transitions. Using a lattice Monte-Carlo method, we study the transport properties of the model. Our analysis describes the role of temperature and interaction strength on the metal-insulator phase transitions in the Falicov-Kimball model. The second part of the thesis investigate the spatial structure of the entanglement in ground and thermal statesof the transverse-field Ising chain. We use the logarithmic negativity as a measure for the entanglement between two disjoint blocks. We investigate how logarithmic negativity depends on the spatial separation between two blocks, which can be viewed as the entanglement analog of a spatial correlation function. We find sharp entanglement thresholds at a critical distance beyond which the logarithmic negativity vanishes exactly and thus the two blocks become unentangled. Our results hold even in the presence of long-ranged quantum correlations, i.e., at the system’s quantum critical point. Using Time-Evolving Block Decimation (TEBD), we explore this feature as a function of temperature and size of the two blocks. We present a simple model to describe our numerical observations. In the last part of this thesis, we introduce an order parameter for a many-body localized spin-glass (MBL-SG) phase. We show that many-body localized spin-glass order can also be detected from two-site reduced density matrices, which we use to construct an eigenstate spin-glass order parameter. We find that this eigenstate spin-glass order parameter captures spin-glass phases in random Ising chains, both in many-body eigenstates as well as in the nonequilibrium dynamics, from a local in time measurement. We discuss how our results can be used to observe MBL-SG order within current experiments in Rydberg atoms and trapped ion systems.
Quantum entanglement uncovers the essential principles of quantum matter, yet determining its structure in realistic many-body systems poses significant challenges. Here, we employ a protocol, dubbed entanglement microscopy, to reveal the multipartite entanglement encoded in the full reduced density matrix of the microscopic subregion in spin and fermionic many-body systems. We exemplify our method by studying the phase diagram near quantum critical points (QCP) in 2 spatial dimensions: the transverse field Ising model and a Gross-Neveu-Yukawa transition of Dirac fermions. Our main results are: i) the Ising QCP exhibits short-range entanglement with a finite sudden death of the LN both in space and temperature; ii) the Gross-Neveu QCP has a power-law decaying fermionic LN consistent with conformal field theory (CFT) exponents; iii) going beyond bipartite entanglement, we find no detectable 3-party entanglement with our two witnesses in a large parameter window near the Ising QCP in 2d, in contrast to 1d. We further establish the singular scaling of general multipartite entanglement measures at criticality and present an explicit analysis in the tripartite case. Quantum entanglement contains important information about quantum systems, but its calculation is challenging. Here the authors develop a quantum Monte Carlo technique for full tomography on microscopic subregions of a system, enabling extraction of multipartite quantum entanglement in large scale models.