Phase transitions have been an active area of research in statistical mechanics for almost a century and have recently been integrated into quantum mechanics. Many phenomena such as superconductivity and unconventional magnetism are understood to arise from exotic quantum phases and at points describing quantum phase transitions. A detailed understanding of these phase transitions requires numerical simulations of models which benchmark realistic models against theoretical frameworks. The topic of this thesis is the implementation of Quantum Monte Carlo simulation, which is a powerful technique to understand quantum condensed matter, in interesting models to illustrate novel phenomena in magnetic systems. The novel features of condensed matter systems described in this thesis consist of emergent symmetries at critical points, interesting dynamical features of such systems and the drastic effects of defects in spin systems used in the field of adiabatic quantum computing. Emergent symmetries are shown by condensed matter systems especially at critical points and are features which cannot be shown by individual or a small number of spins. Examples of this in one and two dimensions are presented in an early chapter of this thesis. In addition to this, spin systems can show excitations which have an interesting spatial structure as a consequence of restricted dynamics which only allow the excitations to spread in a particular region. This is presented in the context of a simple model in the following chapter along with numerical support. The following chapter contains a description of adiabatic quantum computing along with a particular model which we study. The phase transition and the effects on the performance of adiabatic quantum computing are studied in this context.
Phase transitions have been an active area of research in statistical mechanics for almost a century and have recently been integrated into quantum mechanics. Many phenomena such as superconductivity and unconventional magnetism are understood to arise from exotic quantum phases and at points describing quantum phase transitions. A detailed understanding of these phase transitions requires numerical simulations of models which benchmark realistic models against theoretical frameworks. The topic of this thesis is the implementation of Quantum Monte Carlo simulation, which is a powerful technique to understand quantum condensed matter, in interesting models to illustrate novel phenomena in magnetic systems. The novel features of condensed matter systems described in this thesis consist of emergent symmetries at critical points, interesting dynamical features of such systems and the drastic effects of defects in spin systems used in the field of adiabatic quantum computing. Emergent symmetries are shown by condensed matter systems especially at critical points and are features which cannot be shown by individual or a small number of spins. Examples of this in one and two dimensions are presented in an early chapter of this thesis. In addition to this, spin systems can show excitations which have an interesting spatial structure as a consequence of restricted dynamics which only allow the excitations to spread in a particular region. This is presented in the context of a simple model in the following chapter along with numerical support. The following chapter contains a description of adiabatic quantum computing along with a particular model which we study. The phase transition and the effects on the performance of adiabatic quantum computing are studied in this context.
Phase transitions and their associated critical phenomena are of fundamental importance and play a crucial role in the development of statistical physics for both classical and quantum systems. Phase transitions embody diverse aspects of physics and also have numerous applications outside physics, e.g., in chemistry, biology, and combinatorial optimization problems in computer science. Many problems can be reduced to a system consisting of a large number of interacting agents, which under some circumstances (e.g., changes of external parameters) exhibit collective behavior; this type of scenario also underlies phase transitions. The theoretical understanding of equilibrium phase transitions was put on a solid footing with the establishment of the renormalization group. In contrast, non-equilibrium phase transition are relatively less understood and currently a very active research topic. One important milestone here is the Kibble-Zurek (KZ) mechanism, which provides a useful framework for describing a system with a transition point approached through a non-equilibrium quench process. I developed two efficient Monte Carlo techniques for studying phase transitions, one is for classical phase transition and the other is for quantum phase transitions, both are under the framework of KZ scaling. For classical phase transition, I develop a non-equilibrium quench (NEQ) simulation that can completely avoid the critical slowing down problem. For quantum phase transitions, I develop a new algorithm, named quasi-adiabatic quantum Monte Carlo (QAQMC) algorithm for studying quantum quenches. I demonstrate the utility of QAQMC quantum Ising model and obtain high-precision results at the transition point, in particular showing generalized dynamic scaling in the quantum system. To further extend the methods, I study more complex systems such as spin-glasses and random graphs. The techniques allow us to investigate the problems efficiently. From the classical perspective, using the NEQ approach I verify the universality class of the 3D Ising spin-glasses. I also investigate the random 3-regular graphs in terms of both classical and quantum phase transitions. I demonstrate that under this simulation scheme, one can extract information associated with the classical and quantum spin-glass transitions without any knowledge prior to the simulation.
In this thesis, we investigate several topics pertaining to emergent collective quantum phenomena in the domain of correlated fermions, using the quantum Monte Carlo method. They display exotic low temperature phases as well as phase transitions which are beyond the Landau–Ginzburg theory. The interplay between three key points is crucial for us: fermion statistics, many body effects and topology. We highlight the following several achievements: 1. Successful modeling of continuum field theories with lattice Hamiltonians, 2. their sign-problem-free Monte Carlo simulations of these models, 3. and numerical results beyond mean field descriptions. First, we consider a model of Dirac fermions with a spin rotational invariant inter- action term that dynamically generates a quantum spin Hall insulator. Surprisingly, an s-wave superconducting phase emerges due to the condensation of topological de- fects of the spin Hall order parameter. When particle-hole symmetry is present, the phase transition between the topological insulator and the superconducting phase is an example of a deconfined quantum critical point(DQCP). Although its low energy effec- tive field theory is purely bosonic, the exact conservation law of the skyrmion number operator rules out the possibility of realizing this critical point in lattice boson models. This work is published in Ref. [1]. Second, we dope the dynamically generated quantum spin Hall insulator mentioned above. Hence it is described by a field theory without Lorentz invariance due to the lack of particle-hole symmetry. This sheds light on the extremely hot topic of twisted bilayergraphene: Why is superconductivity generated when the repulsive Coulomb interaction is much stronger than the electron-phonon coupling energy scale? In our case, Cooper pairs come from the topological skyrmion defects of the spin current order parameter, which are charged. Remarkably, the nature of the phase transition is highly non-mean-field-like: one is not allowed to simply view pairs of electrons as single bosons in a superfluid-Mott insulator transition, since the spin-current order parameter can not be ignored. Again, due to the aforementioned skyrmions, the two order parameters are intertwined: One phase transition occurs between the two symmetry breaking states. This work is summarized in Ref. [2]. Third, we investigate the 2 + 1 dimensional O(5) nonlinear sigma model with a topological Wess-Zumino-Witten term. Remarkably, we are able to perform Monte Carlo calculations with a UV cutoff given by the Dirac Landau level quantization. It is a successful example of simulating a continuous field theory without lattice regularization which leads to an additional symmetry breaking. The Dirac background and the five anti-commuting Dirac mass terms naturally introduce the picture of a non-trivial Berry phase contribution in the parameter space of the five component order parameter. Using the finite size scaling method given by the flux quantization, we find a stable critical phase in the low stiffness region of the sigma model. This is a candidate ground state of DQCP when the O(5) symmetry breaking terms are irrelevant at the critical point. Again, it has a bosonic low energy field theory which is seemingly unable to be realized in pure boson Hamiltonians. This work is summarized in Ref. [3].
The understanding of matter does not only require a precise analysis of individual characteristics of the fundamental constituents, but also the study of their collective behavior.Solid state physics, and in particular research in strongly correlated electron systems, deals with such collective phenomena.The properties of the electrons, charge and spin quantum numbers, do not on their own explain the rich world of states of matter, however mutual interactions lead to various states or phases of matter.This work focuses on phases in quantum spin systems.On the basis of the Heisenberg model one (1D) and two dimensional (2D) spin lattices are investigated.In a first part the bilayer Heisenberg Model and the 2D Kondo necklace model are studied.Both models exhibit a quantum phase transition between an ordered and disordered phase.For small interlayer couplings the models have antiferromagnetic long-range order, which is destroyed by increasing the coupling.However, even in the disordered phase the models show global features in terms of collective excitations called magnons.Coming from the disordered phase the gapped magnons condense at a critical coupling and form the order of the ordered phase.Here, another interesting question arises, namely that of the coupling of a single doped hole to such critical fluctuations.A self-consistent Born approximation predicts that the doped hole couples to the magnons such that the quasiparticle residue vanishes at the quantum critical point.In this work the delicate question about the fate of the quasiparticle residue across the quantum phase transition is also tackled by means of large scale quantum Monte Carlo simulations.Furthermore the dynamics of a single hole doped in the magnetic background is investigated.
This doctoral thesis studies low dimensional quantum systems that can be realized in recent cold atom experiments. From the viewpoint of quantum statistical mechanics, the main emphasis is on the detailed study of the different quantum and thermal phases and their transitions using numerical methods, such as quantum Monte Carlo and the Tensor Network Renormalization Group. The first part of this work deals with a lattice Boson model subject to strong three-body losses. In a quantum-Zeno like manner, a dynamical three-body constraint arises that restricts the evolution of the quantum system to the subspace with at most two particles per site i.e., three-body losses will be suppressed. Its low-energy description by a Feshbach model leads to the appearance of a pair condensate phase with intriguing quantum critical properties controlled by the Coleman-Weinberg mechanism. A comprehensive numerical study, presented in Chapter 3, identifies the pair phase and provides evidence for an unconventional Berezinksii-Kosterlitz-Thouless transition due to the unbinding of half-vortices. The study of the pair phase with worm-like algorithms turns out to be challenging and an extension of the directed loop algorithm is presented that overcomes the sampling limitations posed by the appearance of fat-tail distributions. In the following chapters, attention is drawn to lattice systems of polar molecules in optical lattices. Their intriguing dipolar interaction and sensitivity towards external fields make them ideal candidates to realize new states of matter. Particularly, it has been shown that one can drive these systems into a regime where the interaction is dominated by competing two- and three-body potentials. First, the triangular lattice supersolid is considered in Chapter 4. An extensive numerical study combined with a detailed symmetry analysis answers the question of the nature of the supersolid quantum nucleation transition. Following this discussion, Chapter 5 investigates whether the characteristic features of this model persist in the presence of interactions for a realistic system with polar molecules. The three-body interaction regime in a honeycomb Bose-Hubbard model turns out to give rise to a set of highly complex phases in terms of valence bond solids and leads to frustration. Chapter 6 studies the phase diagram and shows how the competition between two- and three-body interactions exhibiting a cascade of phases in the regime of intermediate couplings. In addition, it is demonstrated how the Tensor Network Renormalization Group can be applied to systems with multibody interactions and generic algorithmic limitations are described. Finally, preliminary results concerning the effect of quantum disorder on the triangular supersolid and recent calculations for the entropy of one-dimensional trapped SU(N) Hubbard models are discussed in Chapter 7.
At the interface of quantum information and condensed matter physics, the study of entanglement in quantum many-body systems requires a new toolset which combines concepts from each. This thesis introduces a set of computational methods to study phases and phase transitions in lattice models of quantum systems, using the Renyi entropies as a means of quantifying entanglement. The scaling of entanglement entropy can give valuable insight into the phase of a condensed matter system. It can be used to detect exotic types of phases, to pinpoint transitions between phases, and can give us universal information about a system. \nThe first approach in this thesis is a technique to measure entanglement in finite size \nlattice systems using zero-temperature quantum Monte Carlo simulations. The algorithm \nis developed, implemented, and used to explore anomalous entanglement scaling terms in \nthe spin-1/2 Heisenberg antiferromagnet. \nIn the second part of this thesis, a new and complementary numerical technique is introduced to study entanglement not just in finite size systems, but as we approach the thermodynamic limit. This “numerical linked-cluster expansion” is used to study two different systems at their quantum critical points — continuous phase transitions occurring at zero temperature, at which these systems exhibit universal properties. Remarkably, these universal properties can be reflected in the scaling of entanglement. \nEntanglement offers a new perspective on condensed matter systems, one which takes us closer to genuinely understanding what goes on in these materials at the quantum mechanical level. This thesis demonstrates the first steps in developing an extensive list of computational tools that can be used to study entanglement over a wide range of interacting quantum many-body systems. With the ever increasing computational power available, it may be only a matter of time before these tools are used to create a comprehensive framework for the characterization of condensed matter phases and phase transitions.
This thesis is focused on the application and development of numerical methods for studying quantum many- body spin systems. Part I sets the stage for research projects. In chapter 1, I go over major milestones in the field of frustrated magnetism, how it fits into a larger category of condensed matter physics, and recent developments that provide context for the research projects presented in part II. Chapters 2 3 provide the reader with necessary concepts in physics of phase transitions and numerical methods that are often employed when studying ground states of quantum many body systems. Part II focuses on the research projects carried out during my PhD research. In chapter 4 I present a machine-learning inspired method for solving quantum many body problems. This method addresses issues of representation of variational wave functions and their optimization. In chapter 5, I present a numerical study on the embedding of an exactly solvable point in a phase diagram of an extended Heisenberg model on a kagome lattice. Chapter 6 studies a quantum Heisenberg model on the stuffed honeycomb lattice. Phase transitions in quantum many body systems manifest themselves as a reorganization of low energy spectra of the system. They come in a variety of forms ranging from symmetry breaking transitions, where a local order parameter is formed and to topological phase transitions where the change of the ground state can be attributed to non-local changes in the entanglement patterns. In chapter 2, I review classic models studied in the context of frustrated magnetism and briefly go over the formulation of Landau symmetry breaking theory and common order parameters. The breakdown of Landau symmetry-breaking theory for topological phase transition is discussed using the example of Resonance Valence Bond (RVB) state, which serves as a qualitative exemplification of spin liquid phases. I discuss means of detecting phase transitions with a focus on methods that are applicable in a numerical setting. Chapter 3 presents elements of the numerical machinery that the rest of the thesis employs and builds upon. I discuss traditional trade-offs and provide rough metrics used for analysis of strengths and drawbacks of different approaches. Then I focus on Exact Diagonalization (ED) and Variational Monte Carlo (VMC) methods that are used in later chapters. In chapter 4, I describe the application of machine learning techniques to the variational approach to the quantum many body problem. I introduce Computational Graph States (CGS), a new class of variational wave functions based on the dataflow programming paradigm. The use of computational graphs makes composing new wave functions easy due to its modular structure. Automatic differentiation allows us to obtain efficient derivatives with respect to variational parameters automatically. We also develop a novel optimization scheme, Supervised Wave-function Optimization. It combines ideas of supervised learning and imaginary time evolution. Our method resolves a number of technical challenges and allows seamless optimization of complicated variational models. During the exploration process we constructed a new class of system size invariant model wave functions that can be trained on one system size and generalized to other system sizes with high accuracy. In chapter 5, we study the phase diagram of the kagome antiferromagnet in the J2, Jz plane, which corresponds to second nearest neighbor interactions and spin anisotropy. We report an exactly solvable point with macroscopic degeneracy at J2 = 0, Jz = −0.5 and show that many phases emanate from around this point. In addition, we find a previously unknown transition within the spin-liquid region suggesting a possibility of two distinct spin liquids. In chapter 6, we consider a Heisenberg model on the stuffed honeycomb lattice which interpolated between the triangular and honeycomb lattices. Using exact diagonalization we compute the phase diagram of this model. We find that for this model, the triangular lattice J1-J2 spin liquid region is extended to a larger domain that has lower symmetries than that of the triangular lattice. We perform a variational study of projected BCS wave functions which we directly compare to exact ground states on 36 site cluster as well as consider variational energies from larger system sizes. We argue that construction of symmetric states is essential to obtain good variational energies and give evidence that Dirac spin-liquid state is likely to characterize the spin liquid phase.