We present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space and quantum-chemistry versions of the density-matrix renormalization group (DMRG) method have long been applied to such systems, the spatial topology of DMRG-based methods allows efficient optimizations to be carried out with respect to one spatial dimension only. Extending the matrix-product-state picture, we formulate a more general approach by allowing the local sites to be coupled to more than two neighboring auxiliary subspaces. Following [Y. Shi, L. Duan, and G. Vidal, Phys. Rev. A 74, 022320 (2006)], we treat a treelike network ansatz with arbitrary coordination number $z$, where the $z=2$ case corresponds to the one-dimensional (1D) scheme. For this ansatz, the long-range correlation deviates from the mean-field value polynomially with distance, in contrast to the matrix-product ansatz, which deviates exponentially. The computational cost of the tree-tensor-network method is significantly smaller than that of previous DMRG-based attempts, which renormalize several blocks into a single block. In addition, we investigate the effect of unitary transformations on the local basis states and present a method for optimizing such transformations. For the 1D interacting spinless fermion model, the optimized transformation interpolates smoothly between real space and momentum space. Calculations carried out on small quantum chemical systems support our approach.
We present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space and quantum-chemistry versions of the density-matrix renormalization group (DMRG) method have long been applied to such systems, the spatial topology of DMRG-based methods allows efficient optimizations to be carried out with respect to one spatial dimension only. Extending the matrix-product-state picture, we formulate a more general approach by allowing the local sites to be coupled to more than two neighboring auxiliary subspaces. Following [Y. Shi, L. Duan, and G. Vidal, Phys. Rev. A 74, 022320 (2006)], we treat a treelike network ansatz with arbitrary coordination number z, where the z=2 case corresponds to the one-dimensional (1D) scheme. For this ansatz, the long-range correlation deviates from the mean-field value polynomially with distance, in contrast to the matrix-product ansatz, which deviates exponentially. The computational cost of the tree-tensor-network method is significantly smaller than that of previous DMRG-based attempts, which renormalize several blocks into a single block. In addition, we investigate the effect of unitary transformations on the local basis states and present a method for optimizing such transformations. For the 1D interacting spinless fermion model, the optimized transformation interpolates smoothly between real space and momentum space. Calculations carried out on small quantum chemical systems support our approach.
We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states encode a one-dimensional entanglement structure, tree tensor network states encode a tree entanglement structure, allowing for a more flexible description of general molecules. We describe an optimal tree tensor network state algorithm for quantum chemistry. We introduce the concept of half-renormalization which greatly improves the efficiency of the calculations. Using our efficient formulation we demonstrate the strengths and weaknesses of tree tensor network states versus matrix product states. We carry out benchmark calculations both on tree systems (hydrogen trees and π-conjugated dendrimers) as well as non-tree molecules (hydrogen chains, nitrogen dimer, and chromium dimer). In general, tree tensor network states require much fewer renormalized states to achieve the same accuracy as matrix product states. In non-tree molecules, whether this translates into a computational savings is system dependent, due to the higher prefactor and computational scaling associated with tree algorithms. In tree like molecules, tree network states are easily superior to matrix product states. As an illustration, our largest dendrimer calculation with tree tensor network states correlates 110 electrons in 110 active orbitals.
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.
Quantum computing offers the potential for computational abilities that can go beyond classical machines. However, they are still limited by several challenges such as noise, decoherence, and gate errors. As a result, efficient classical simulation of quantum circuits is vital not only for validating and benchmarking quantum hardware but also for gaining deeper insights into the behavior of quantum algorithms. A promising framework for classical simulation is provided by tensor networks. Recently, the density-matrix renormalization group (DMRG) algorithm was developed for simulating quantum circuits using matrix product states (MPS). Although MPS are efficient for representing quantum states with one-dimensional correlation structures, the fixed linear geometry restricts the expressive power of the MPS. In this work, we extend the DMRG algorithm for simulating quantum circuits to tree tensor networks (TTNs). The framework employs a variational compression scheme that optimizes the TTN to approximate the evolved quantum state. To benchmark the method, we simulate random circuits and the quantum approximate optimization algorithm (QAOA) with various two-qubit gate connectivities. For the random circuits, we devise treelike gate layouts that are suitable for TTN and show that TTN requires less memory than MPS for the simulations. For the QAOA circuits, a naive TTN construction that exploits graph structure significantly improves the simulation fidelities. Our findings show that the DMRG algorithm with TTNs provides a promising framework for simulating quantum circuits, particularly when gate connectivities exhibit clustering or a hierarchical structure.
We study the tree-tensor-network-state (TTNS) method with variable tensor orders for quantum chemistry. TTNS is a variational method to efficiently approximate complete active space (CAS) configuration interaction (CI) wave functions in a tensor product form. TTNS can be considered as a higher order generalization of the matrix product state (MPS) method. The MPS wave function is formulated as products of matrices in a multiparticle basis spanning a truncated Hilbert space of the original CAS-CI problem. These matrices belong to active orbitals organized in a one-dimensional array, while tensors in TTNS are defined upon a tree-like arrangement of the same orbitals. The tree-structure is advantageous since the distance between two arbitrary orbitals in the tree scales only logarithmically with the number of orbitals N, whereas the scaling is linear in the MPS array. It is found to be beneficial from the computational costs point of view to keep strongly correlated orbitals in close vicinity in both arrangements; therefore, the TTNS ansatz is better suited for multireference problems with numerous highly correlated orbitals. To exploit the advantages of TTNS a novel algorithm is designed to optimize the tree tensor network topology based on quantum information theory and entanglement. The superior performance of the TTNS method is illustrated on the ionic-neutral avoided crossing of LiF. It is also shown that the avoided crossing of LiF can be localized using only ground state properties, namely one-orbital entanglement.
In this thesis, we use the new numerical method multiscale entanglement
renormalization ansatz (MERA) to study the one dimensional spin system. This
method, MERA, utilizes a network of tensors to represent quantum many-body
systems on a lattice. Other examples of tensor network state are matrix product
states (MPSs) for 1D systems, tree tensor networks (TTNs) for systems with a
tree shape, and projected entangled-pair states (PEPSs) for 2D systems and be-
yond. The three structures dier in the graph that denes how the tensors are
interconnected into a network: The graphs for MPSs, TTNs, and 2D PEPSs are,
respectively, a chain, a tree, and a 2D lattice. Importantly, from these tensor
networks the expectation value of local observables can be computed eciently.
Developing algorithms to simulate quantum many-body systems is important
for understanding and studying the physical principles. And these may become
powerful tools for the analysis of quantum computation and quantum information
theory. But in general ecient simulation is dicult, due to the fundamental
quantum physical laws.
The main method we have studied and worked on is multiscale entangle-
ment renormalization ansatz (MERA) which is a variational ansatz for many-
body states. MERA is a tree tensor network for 1D, 2D systems and beyond.
We have developed code of ternary-MERA to compute the ground state energy,
expected values of local observables, and correlators for 1D lattice systems. In
a nutshell, MERA is an algorithm for entanglement renormalization which is a
numerical technique based on locally reorganizing the Hilbert space of a quantum
many-body system with the aim to reduce the amount of entanglement in its wave
function. We use this method to study 1D Ising model, XXZ model, and J1 - J2
model, and then comparing the numerical results with exact diagonalization (ED)
and density matrix renormalization group (DMRG).
The strength of the density matrix renormalization group (DMRG) in handling strongly correlated systems lies in its unbiased and simultaneous treatment of identical sites that are both energetically degenerate and spatially similar, as typically encountered in physical models. However, this very feature becomes a drawback when DMRG is applied to quantum chemistry calculations for large, realistic correlated systems. This is because entangled orbitals often span broad ranges in both energy and space, with their interactions being notably inhomogeneous. In this study, we suggest addressing the strong intrafragment correlations and weak interfragment correlations separately, utilizing a large-scale multiconfigurational calculation framework grounded in the block interaction product state formulation. The strong intrafragment correlation can be encapsulated in several electronic states located on fragments, which are obtained by considering the entanglement between fragments and their environments. Moreover, we incorporate non-Abelian spin-SU(2) symmetry in our work to target the desired states we interested with well-defined particle number and spin, providing deeper insights into the corresponding chemical processes. The described method has been examined in various chemical systems and demonstrates high efficiency in addressing the inhomogeneous effects in strong correlation quantum chemistry.