This thesis treats the classical simulation of strongly-interacting many-body quantum-mechanical systems in more than one dimension using matrix product states and the more general tensor product states. Contrary to classical systems, quantum many-body systems possess an exponentially larger number of degrees of freedom, thereby significantly complicating their numerical treatment on a classical computer. For this thesis two different representations of quantum many-body states were employed. The first, the so-called matrix product states (MPS) form the basis for the extremely successful density matrix renormalization group (DMRG) algorithm. While originally conceived for one-dimensional systems, MPS are in principle capable of describing arbitrary quantum many-body states. Using concepts from quantum information theory it is possible to show that MPS provide a representation of one-dimensional quantum systems that scales polynomially in the number of particles, therefore allowing an efficient simulation of one-dimensional systems on a classical computer. One of the key results of this thesis is that MPS representations are indeed efficient enough to describe even large systems in two dimensions, thereby enabling the simulation of such systems using DMRG. As a demonstration of the power of the DMRG algorithm, it is applied to the Heisenberg antiferromagnet with spin $S = 1/2$ on the kagome lattice. This model's ground state has long been under debate, with proposals ranging from static spin configurations to so-called quantum spin liquids, states where quantum fluctuations destroy conventional order and give rise to exotic quantum orders. Using a fully $SU(2)$-symmetric implementation allowed us to handle the exponential growth of entanglement and to perform a large-scale study of this system, finding the ground state for cylinders of up to 700 sites. Despite employing a one-dimensional algorithm for a two-dimensional system, we were able to compute the spin gap (i.e. the energy gap to the first spinful excitation) and study the ground state properties, such as the decay of correlation functions, the static spin structure factors, and the structure and distribution of the nearest-neighbor spin-spin correlations. Additionally, by applying a new tool from quantum information theory, the topological entanglement entropy, we could also with high confidence demonstrate the ground state of this model to be the elusive gapped $Z_2$ quantum spin liquid with topological order. To complement this study, we also considered the extension of MPS to higher dimensions, known as tensor product states (TPS). We implemented an optimization algorithm exploiting symmetries for this class of states and applied it to the bilinear-biquadratic-bicubic Heisenberg model with spin $S=3/2$ on the $z=3$ Bethe lattice. By carefully analyzing the simulation data we were able to determine the presence of both conventional and symmetry-protected topological order in this model, thereby demonstrating the analytically predicted existence of the Haldane phase in higher dimensions within an extended region of the phase diagram. Key properties of this symmetry-protected topological order include a doubling of the levels in the entanglement spectrum and the presence of edge spins, both of which were confirmed in our simulations. This finding simultaneously validated the applicability of the novel TPS algorithms to the search for exotic order.
This thesis treats the classical simulation of strongly-interacting many-body quantum-mechanical systems in more than one dimension using matrix product states and the more general tensor product states. Contrary to classical systems, quantum many-body systems possess an exponentially larger number of degrees of freedom, thereby significantly complicating their numerical treatment on a classical computer. For this thesis two different representations of quantum many-body states were employed. The first, the so-called matrix product states (MPS) form the basis for the extremely successful density matrix renormalization group (DMRG) algorithm. While originally conceived for one-dimensional systems, MPS are in principle capable of describing arbitrary quantum many-body states. Using concepts from quantum information theory it is possible to show that MPS provide a representation of one-dimensional quantum systems that scales polynomially in the number of particles, therefore allowing an efficient simulation of one-dimensional systems on a classical computer. One of the key results of this thesis is that MPS representations are indeed efficient enough to describe even large systems in two dimensions, thereby enabling the simulation of such systems using DMRG. As a demonstration of the power of the DMRG algorithm, it is applied to the Heisenberg antiferromagnet with spin S=1/2 on the kagome lattice. This model's ground state has long been under debate, with proposals ranging from static spin configurations to so-called quantum spin liquids, states where quantum fluctuations destroy conventional order and give rise to exotic quantum orders. Using a fully SU(2)-symmetric implementation allowed us to handle the exponential growth of entanglement and to perform a large-scale study of this system, finding the ground state for cylinders of up to 700 sites. Despite employing a one-dimensional algorithm for a two-dimensional system, we were able to compute the spin gap (i.e. the energy gap to the first spinful excitation) and study the ground state properties, such as the decay of correlation functions, the static spin structure factors, and the structure and distribution of the nearest-neighbor spin-spin correlations. Additionally, by applying a new tool from quantum information theory, the topological entanglement entropy, we could also with high confidence demonstrate the ground state of this model to be the elusive gapped Z2 quantum spin liquid with topological order. To complement this study, we also considered the extension of MPS to higher dimensions, known as tensor product states (TPS). We implemented an optimization algorithm exploiting symmetries for this class of states and applied it to the bilinear-biquadratic-bicubic Heisenberg model with spin S=3/2 on the z=3 Bethe lattice. By carefully analyzing the simulation data we were able to determine the presence of both conventional and symmetry-protected topological order in this model, thereby demonstrating the analytically predicted existence of the Haldane phase in higher dimensions within an extended region of the phase diagram. Key properties of this symmetry-protected topological order include a doubling of the levels in the entanglement spectrum and the presence of edge spins, both of which were confirmed in our simulations. This finding simultaneously validated the applicability of the novel TPS algorithms to the search for exotic order.
In this thesis, the numerical simulation of strongly-interacting many-body quantum-mechanical systems using matrix product states (MPS) is considered. Compared to classical systems, quantum many-body systems possess an exponentially enlarged number of degrees of freedom, significantly complicating a simulation on a classical computer. Matrix-Product-States are a novel representation of arbitrary quantum many-body states. Using quantum information theory, it is possible to show that Matrix-Product-States provide a polynomial-sized representation of one-dimensional quantum systems, thus allowing an efficient simulation of one-dimensional quantum system on classical computers. Matrix-Product-States form the conceptual framework of the density-matrix renormalization group (DMRG). Based upon this connection, deeper understanding of the density matrix renormalization group can be obtained. After a general introduction in the first chapter of this thesis, the second chapter deals with Matrix-Product-States, focusing on the development of fast and stable algorithms. It is possible to extend the Matrix-Product-States approach to be able to represent arbitrary operators, the so-called Matrix-Product-Operators, which allows a fast and flexible calculation of arbitrary expectation values. To obtain algorithms to efficiently calculate groundstates, the density-matrix renormalization group is reformulated using the Matrix-Product-States framework. Further, time-dependent problems are considered. Two different algorithms are presented, one based on a Trotter decomposition of the time-evolution operator, the other one on Krylov subspaces. Finally, the evaluation of dynamical spectral functions is discussed, and a correction vector-based method is presented. In the following chapters, the methods presented in the second chapter, are applied to a number of different physical problems. The third chapter deals with the existence of chiral phases in isotropic one-dimensional quantum spin systems. A preceding analytical study based on a mean-field approach indicated the possible existence of those phases in an isotopic Heisenberg model with a frustrating zig-zag interaction and a magnetic field. In this thesis, the existence of the chiral phases will be shown numerically by using Matrix-Product-States-based algorithms. A key effect of interacting one-dimensional quantum-mechanical many-body systems is the spin-charge separation. However, up to now only signs of the spin-charge separation have been observed in experiments. In the fourth chapter, we propose an experiment using ultracold atomic gases in optical lattices, which allows a well controlled observation of the spin-charge separation (of different hyperfine states of the ultracold atoms) with current state of the art experimental techniques. Ultracold atoms in optical lattices are well described by (Bose)-Hubbard models. In order to support this proposal, we present numerical results for realistic system parameters. Matrix-Product-States are an excellent tool for the simulation of one-dimensional quantum systems, however, they are not well suited for the simulation of higher dimensional systems. For strongly-correlated systems, for instance cuprates-based high-temperature superconductors, quantum fluctuations play an essential role. Classical mean-field theories neglect any kind of fluctuations, thus they are not suitable to describe strongly-correlated systems. The dynamical mean-field theory (DMFT) fully takes local quantum fluctuations into account but neglects any kind of spatial fluctuations. The many-body problem on the lattice is mapped onto an impurity problem, which needs to be solved self-consistently. In the last chapter of this thesis, Matrix-Product-States-based algorithms are used to solve the impurity problem of the dynamical mean-field theory. We present results for a Hubbard model on a one-dimensional lattice and on a Bethe lattice obtained by the dynamical mean-field and compare them with exact results.
The simulation and numerical study of large, strongly correlated quantum systems containing Fermions or using real-time evolution in finite dimensions is still an essentially unsolved problem, primarily due to the exponential growth of the Hilbert state space with system size and the occurrence of the so-called sign problem in Monte Carlo studies. In this area, the use of tensor-network methods, for one-dimensional systems chief among them the density matrix renormalisation group (DMRG) and matrix-product states (MPS), has grown in importance in recent years. This thesis first recapitulates the use of non-abelian symmetries such as SU(2)-Spin in arbitrary tensor networks with an extensive review of the published literature including detailed algorithms and implementation hints. Implementing such symmetries can lead to a considerably more efficient representation of states in the tensor network. This part is intended to be suitable as an implementation-oriented introduction to tensor networks in general and the implementation of non-abelian symmetries in particular. Second, it introduces a series of technical improvements for the MPS methods. These improvements include a faster convergence scheme for MPS-DMRG, a systematic approach to the construction of matrix-product operators and an improved Krylov time evolution method as well as the combination of several well-known techniques into a single tensor network toolkit, SYTEN. The effectiveness of these improvements is demonstrated in numerical examples. Third, the toolkit is applied to the study of two models of current research interest: A one-dimensional spin chain in a staggered external magnetic field is studied and confinement of the elementary spinon excitations, as predicted by analytical arguments, found numerically using real-time evolution and evaluation of the dynamical structure factor. Additionally, the Hubbard model in two dimensions is studied extensively at various system sizes, geometries, interaction strengths U and filling factors n using up to 30'000 SU(2)-Spin-symmetric states equivalent to approx. 100'000 states in other MPS-DMRG implementations. Hints of a possible phase coexistence in the region 0.85 < n < 0.95 are found at intermediate interaction strengths U = 4 and U = 6 as well as a consistently striped ground state in the region n ≈ 0.875.
The study of low-dimensional, strongly-interacting quantum systems has been of interest in the past few decades due to new and exotic physics that show great potential in the advancement of fundamental physics as well as technological applications. In order to investigate such systems, a vast number of techniques have been developed throughout the years, all of which have their respective strengths and weaknesses. In the world of one-dimensional (1D) quantum systems, the density-matrix renormalization group (DMRG) algorithm and matrix product states (MPS) have proven to be powerful and reliable tools that provide invaluable information while providing a wide range of data that support both theoretical and experimental studies. Coupled with the development and refinement of tensor networks - an ansatz for quantum many-body wavefunctions, in particular MPS, the DMRG algorithm has seen a spike of improvements that has pushed the boundaries of its application into more sophisticated and complex systems.This thesis broadly covers the study of several 1D many-body quantum systems represented by infinite MPS (iMPS) - a class of ansatz that represent translationally-invariant, 1D many-body quantum states. More specifically, it is divided into two main parts.The first part investigates the 1D topological Kondo insulator (TKI). This is an effective model designed to investigate how strong interactions between conduction electrons and localized moments result in a symmetry-protected topological (SPT) phase, specifically the Haldane phase. By studying the effect of the electron repulsion as well as the competition between the local and non-local couplings between the electrons and the local moments, it is found that a topological phase transition from the SPT phase to a topologically trivial phase occurs with the assistance of electron interaction. The properties of both topologically trivial and nontrivial groundstates were revealed via means of quantum information theoretic quantities such as the entanglement entropy, entanglement spectrum and non-local order parameters. These quantities unveil the nature, structure and the effect that the different interactions have on the groundstate properties. Besides the phases, the properties of the critical point was studied and classified. By obtaining the critical exponents and central charge, the universality class of this transition was found to be that of 1D free fermions/bosons. Furthermore, the presence of electron interactions was found not to alter this universality class.The second part of this thesis is a project that stems from the necessity to overcome the inherent limitation of an iMPS in representing a system at a cusp of a quantum phase transition (QPT), specifically, in determining the critical point and exponents. In the thermodynamic limit, the laws of statistical mechanics dictates that the system’s correlation length diverges at the critical point. However, when representing a critical state with an iMPS, the finite bond dimension implies that the correlation length of the iMPS remains finite, albeit large. This presents a fundamental challenge in extracting critical data since the critical exponents are defined for systems in the thermodynamic limit. To overcome this shortcoming, finite-entanglement scaling (FES) - the analog of finite-size scaling, has previously been used to locate the critical point and extract the critical exponents for systems represented by finite-bond dimensional iMPS. While FES serves its purpose sufficiently well, the computational cost is high for just about any moderately complex, real-world system. To overcome such difficulties, the second part of this thesis combines new ideas of using higher-order cumulants of the order parameter with previously-known iMPS techniques to determine the critical point and extract the exponents, thus relating statistical mechanics of QPTs and tensor networks of critical states. Some of the main methods used and developed here are FES, the application of the Binder cumulant in iMPS and the new cumulant exponent relation. Putting these tools together provides a scheme that can be used to efficiently locate the critical point and extract the critical exponents at a lower computational cost than previously-known methods. This is shown through comparisons of several exemplary models such as the 1D and quasi-1D transverse field Ising model, the 1D TKI, the S = 1 Heisenberg chain with single-ion anisotropy and the 1D Bose-Hubbard model.
Classical simulation of quantum many-body systems is in general a challenging problem for the simple reason that the dimension of the Hilbert space grows exponentially with the system size. In particular, merely encoding a generic quantum many-body state requires an exponential number of bits. However, condensed matter physicists are mostly interested in local Hamiltonians and especially their ground states, which are highly non-generic. Thus, we might hope that at least some physical systems allow efficient classical simulation.Starting with one-dimensional (1D) quantum systems (i.e., the simplest nontrivial case), the first basic question is: Which classes of states have efficient classical representations? It turns out that this question is quantitatively related to the amount of entanglement in the state, for states with ``little entanglement'' are well approximated by matrix product states (a data structure that can be manipulated efficiently on a classical computer). At a technical level, the mathematical notion for ``little entanglement'' is area law, which has been proved for unique ground states in 1D gapped systems. We establish an area law for constant-fold degenerate ground states in 1D gapped systems and thus explain the effectiveness of matrix-product-state methods in (e.g.) symmetry breaking phases. This result might not be intuitively trivial as degenerate ground states in gapped systems can be long-range correlated.Suppose an efficient classical representation exists. How can one find it efficiently? The density matrix renormalization group is the leading numerical method for computing ground states in 1D quantum systems. However, it is a heuristic algorithm and the possibility that it may fail in some cases cannot be completely ruled out. Recently, a provably efficient variant of the density matrix renormalization group has been developed for frustration-free 1D gapped systems. We generalize this algorithm to all (i.e., possibly frustrated) 1D gapped systems. Note that the ground-state energy of 1D gapless Hamiltonians is computationally intractable even in the presence of translational invariance.It is tempting to extend methods and tools in 1D to two and higher dimensions (2+D), e.g., matrix product states are generalized to tensor network states. Since an area law for entanglement (if formulated properly) implies efficient matrix product state representations in 1D, an interesting question is whether a similar implication holds in 2+D. Roughly speaking, we show that an area law for entanglement (in any reasonable formulation) does not always imply efficient tensor network representations of the ground states of 2+D local Hamiltonians even in the presence of translational invariance. It should be emphasized that this result does not contradict with the common sense that in practice quantum states with more entanglement usually require more space to be stored classically; rather, it demonstrates that the relationship between entanglement and efficient classical representations is still far from being well understood.Excited eigenstates participate in the dynamics of quantum systems and are particularly relevant to the phenomenon of many-body localization (absence of transport at finite temperature in strongly correlated systems). We study the entanglement of excited eigenstates in random spin chains and expect that its singularities coincide with dynamical quantum phase transitions. This expectation is confirmed in the disordered quantum Ising chain using both analytical and numerical methods.Finally, we study the problem of generating ground states (possibly with topological order) in 1D gapped systems using quantum circuits. This is an interesting problem both in theory and in practice. It not only characterizes the essential difference between the entanglement patterns that give rise to trivial and nontrivial topological order, but also quantifies the difficulty of preparing quantum states with a quantum computer (in experiments).
Strongly correlated systems exhibit phenomena -- such as high-T_c superconductivity or the fractional quantum Hall effect -- that are not explicable by classical and semi-classical methods. Moreover, due to the exponential scaling of the associated Hilbert space, solving the proposed model Hamiltonians by brute-force numerical methods is bound to fail. Thus, it is important to develop novel numerical and analytical methods that can explain the physics in this regime. Tensor Network states are quantum many-body states that help to overcome some of these difficulties by defining a family of states that depend only on a small number of parameters. Their use is twofold: they are used as variational ansatzes in numerical algorithms as well as providing a framework to represent a large class of exactly solvable models that are believed to represent all possible phases of matter. The present thesis investigates mathematical properties of these states thus deepening the understanding of how and why Tensor Networks are suitable for the description of quantum many-body systems. It is believed that tensor networks can represent ground states of local Hamiltonians, but how good is this representation? This question is of fundamental importance as variational algorithms based on tensor networks can only perform well if any ground state can be approximated efficiently in such a way. While any state can be written as a tensor network state, the number of parameters needed for the description might be too large. This is not the case for one-dimensional systems: only a few parameters are required to have a good approximation of their ground states; that, in turn, allows for numerical algorithms based on tensor networks performing well. The situation in two dimensions is somewhat more complicated, but it is known that ground states of local Hamiltonians can be expressed as tensor networks with sub-exponentially many parameters. In the present thesis, we improve on these existing bounds strengthening the claim that the language of tensor networks is suitable to describe many-body systems. Another central question is how symmetries of the system such as translational invariance, time-reversal symmetry or local unitary symmetry can be reflected in tensor networks. This question is important as systems appearing in nature might intrinsically possess certain symmetries; on one hand, understanding these symmetries simplifies the description of these systems. On the other hand, the presence of symmetries leads to the appearance of novel phases -- symmetry-protected topological (SPT) order, -- and tensor networks provide the right language to classify these phases. In one dimension and for certain classes of two-dimensional tensor networks (states generated by so-called injective tensors) it is well understood how symmetries of the state can be described. A general framework, however, has yet to be developed. In the present thesis, we contribute to the development of the theory in two ways. We first investigate the question for injective tensors, and generalize the existing proof for any geometry including the hyperbolic geometry used in the AdS/CFT correspondence. Second, we introduce a class of tensor network states that include previously known examples of states exhibiting SPT order. We show how symmetries are reflected in these states thus deepening the understanding of SPT order in two dimensions.
The research work in this thesis is based on strongly interacting quantum lattice systems. The biggest part of research was conducted using state-of-the-art tensor network simulations. Tensor networks provide efficient and highly accurate representations of quantum states when any simply connected patch of the quantum state is slightly entangled. Matrix Product States (MPS) is a tensor network representation for quantum states which is quasi-exact for one-dimensional systems when entanglement entropy of any bipartition of the state follows ``area-law". Projected Entangled Pair States (PEPS) is the extension of MPS for higher dimensional systems, where entanglement entropy area-law is non-trivial. These formalisms and their relevant ground state optimization techniques, Density Matrix Renormalization Group (DMRG) for MPS and Simple Update (SU) with Tensor Renormalization Group (TRG) for PEPS are thoroughly analysed. Entanglement entropy area-law is usually obeyed by the ground state of local Hamiltonians, while generic highly excited states follow a volume-law (they span a finite part of the Hilbert space). Recently, a class of interacting system was shown to undergo a dynamical phase transition (Many Body Localization) where the entropy of every eigenstate follows an area-law. This transition is achieved when the system is highly disordered and the quantum many body state becomes localized similarly to the free particle Anderson localization. The area-law property makes highly excited eigenstates of Many Body Localized (MBL) systems efficiently represented by the MPS ansatz. We develop a highly optimized algorithm (eDMRG) which goes beyond ground state optimization and successfully target eigenstates in any part of the spectrum. This algorithm is used together with analytical calculations, based on local integrability of MBL systems, to identify the universal behaviour of the entanglement spectrum of highly excited eigenstates in MBL systems. In the second part we study interacting bosons in 2D optical lattices. Strongly interacting bosons are simulated using the Bose-Hubbard (BH) model when the interactions are strictly local and the Extended Bose-Hubbard (EBH) model, when additional dipolar interactions are present. The ground states of BH/EBH Hamiltonians in a hexagonal lattice are studied. The phase spectrum includes various insulating and critical phases which are studied in detail using infinite-PEPS ansatz. Additional results on entanglement entropy scaling with respect to the filling of the lattice are presented. Finally, a strongly interacting Harper-Hofstadter Hamiltonian is realized by combining synthetic fields with the BH model. The homogeneity of the system is then broken by a parabolic trapping potential, similar to the ones used in cold atom experiments. Using time-dependent Gutzwiller ansatz (GA) the expansion dynamics of the cloud in large square lattices are studied. In contrast to the expansion dynamics of the BH model, it is found that the synthetic fields generate a self-trapping effect. Using phenomenology and simulations the dynamics are studied in the hard-core and soft-core limit.