Tensor network states (TNS) methods combined with the Monte Carlo (MC) technique have been proven a powerful algorithm for simulating quantum many-body systems. However, because the ground state energy is a highly non-linear function of the tensors, it is easy to get stuck in local minima when optimizing the TNS of the simulated physical systems. To overcome this difficulty, we introduce a replica-exchange molecular dynamics optimization algorithm to obtain the TNS ground state, based on the MC sampling technique, by mapping the energy function of the TNS to that of a classical mechanical system. The method is expected to effectively avoid local minima. We make benchmark tests on a 1D Hubbard model based on matrix product states (MPS) and a Heisenberg J1-J2 model on square lattice based on string bond states (SBS). The results show that the optimization method is robust and efficient compared to the existing results.
Tensor network states (TNS) methods combined with the Monte Carlo (MC) technique have been proven a powerful algorithm for simulating quantum many-body systems. However, because the ground state energy is a highly non-linear function of the tensors, it is easy to get stuck in local minima when optimizing the TNS of the simulated physical systems. To overcome this difficulty, we introduce a replica-exchange molecular dynamics optimization algorithm to obtain the TNS ground state, based on the MC sampling technique, by mapping the energy function of the TNS to that of a classical mechanical system. The method is expected to effectively avoid local minima. We make benchmark tests on a 1D Hubbard model based on matrix product states (MPS) and a Heisenberg J1-J2 model on square lattice based on string bond states (SBS). The results show that the optimization method is robust and efficient compared to the existing results.
Quantum computing offers potential solutions for finding ground states in condensed-matter physics and chemistry. However, achieving effective ground state preparation is also computationally hard for arbitrary Hamiltonians. It is necessary to propose certain assumptions to make this problem efficiently solvable, including preparing a trial state of a non-trivial overlap with the genuine ground state. Here, we propose a classical-assisted quantum ground state preparation method for quantum many-body systems, combining Tensor Network States (TNS) and Monte Carlo (MC) sampling as a heuristic method to prepare a trial state with a non-trivial overlap with the genuine ground state. We extract a sparse trial state by sampling from TNS, which can be efficiently prepared by a quantum algorithm on early fault-tolerant quantum computers. Our method demonstrates a polynomial improvement in scaling of overlap between the trial state and genuine ground state compared to random trial states, as evidenced by numerical tests on the spin-1/2J1-J2 Heisenberg model. Furthermore, our method is a novel approach to hybridize a classical numerical method and a quantum algorithm and brings inspiration to ground state preparation in other fields.
The study of interacting quantum many-body systems is one of the central challenges in modern physics. Interestingly, by understanding the physical properties of such systems from a microscopic description, one can explain many complex quantum phenomena such as the high-temperature superconductivity, fractional quantum Hall effect, etc. However, due to high complexity of these systems, theoretical investigations such as analytical and perturbation theories are limited to studying only a small subset of problems. In the past few decades, numerical simulation has emerged as an indispensable method for studying many phenomena, and has led to immense success and progress in recent years. The main obstacle in addressing quantum many-body systems is that the number of parameters required to represent a state of the system scales exponentially with the system size. However, one hardly needs the full Hilbert space but only a small subspace to describe physical properties of the system. From the point of view in quantum information theory, quantum entanglement is one of the main factors that is responsible for the complexity of studying quantum many-body systems. In particular, the amount of quantum entanglement in such system quantifies the correlation between constituents and therefore it determines how big the subspace is required to represent the system. In this thesis, we are interested in using tensor network states, a new emerging numerical technique to study dynamical and ground state properties of the system. The key ingredient is that a tensor network state which consists of a fairly small number of parameters can represent very well the complete wave function of a system. In one spatial dimension, Matrix Product State (MPS) has become a standard tool, combined with related algorithms such as Time Evolving Block Decimation algorithm (TEBD) to study dynamical properties of a locally-perturbed quantum lattice system. In this thesis, we introduce a technique called ``infinite boundary conditions'' that allows us to use a finite-size MPS to represent the state of an infinite-size system. As a result, one can simulate dynamics of a system for a longer time with a significant computational cost reduction compared to traditional methods. In two spatial dimensions, the tensor network known as Projected Entangled Pair States (PEPS) is emerging as a useful approach. However algorithms for optimizing the matrix elements of these tensors are complex and not very efficient. In particular, the efficiency of the optimization depends critically on the quality of the so-called ``environment'', which is expensive to compute. We have introduced a new method to accelerate the convergence of calculating the PEPS ground state by recycling the environment tensors for many optimization steps, vastly reducing the number of times that the full environment needs to be calculated.
We propose a generalized Lanczos method to generate the many-body basis states of quantum lattice models using tensor-network states (TNS). The ground-state wave function is represented as a linear superposition composed from a set of TNS generated by Lanczos iteration. This method improves significantly the accuracy of the tensor-network algorithm and provides an effective way to enlarge the maximal bond dimension of TNS. The ground state such obtained contains significantly more entanglement than each individual TNS, reproducing correctly the logarithmic size dependence of the entanglement entropy in a critical system. The method can be generalized to non-Hamiltonian systems and to the calculation of low-lying excited states, dynamical correlation functions, and other physical properties of strongly correlated systems.
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).
We propose an approach to study the ground state of quantum many-body systems in which tensor network states, specifically projected entangled pair states (PEPSs), and Green's function Monte Carlo (GFMC) are combined. PEPSs, by design, encode the area law which governs the scaling of entanglement entropy in quantum systems with short-range interactions but are hindered by the high computational complexity scaling with bond dimension D. GFMC is a highly efficient method, but it usually suffers from the infamous negative sign problem which can be avoided by the fixed-node approximation in which a guiding wave function is utilized to modify the sampling process. The trade-off for the absence of the negative sign problem is the introduction of systematic error by the guiding wave function. In this work, we combine these two methods, PEPS and GFMC, to take advantage of both of them. PEPSs are very accurate variational wave functions, while at the same time, only contractions of the single-layer tensor network are necessary in GFMC, which reduces the cost substantially. Moreover, energy obtained in GFMC is guaranteed to be variational and lower than the variational energy of the guiding PEPS wave function. Benchmark results of the ${J}_{1}\ensuremath{-}{J}_{2}$ Heisenberg model on the square lattice are provided.
This paper explores the application of tensor network methods for simulating molecular dynamics on quantum computers. Traditional molecular dynamics simulations are computationally expensive, particularly for complex systems exhibiting strong quantum correlations. Tensor networks provide a powerful framework for representing and manipulating high-dimensional quantum states, potentially offering a pathway to efficiently simulate molecular dynamics by directly leveraging quantum computational resources. This work details the theoretical framework, outlining how tensor network techniques, specifically Matrix Product States (MPS) and Tree Tensor Networks (TTN), can be adapted for this purpose. We present a simplified model of a diatomic molecule to illustrate the core concept: the construction of a tensor network representation of the molecular wavefunction, followed by the application of time evolution operators to simulate dynamics. The focus is on demonstrating the potential of this approach rather than a fully optimized simulation, highlighting key challenges and future research directions. The efficiency gains compared to classical methods are discussed, acknowledging the significant technological hurdles involved in realizing this approach on near-term quantum devices. We investigate the scalability of the method, considering the limitations imposed by the bond dimension of the tensor network. The ultimate goal is to demonstrate how tensor networks can provide a viable strategy for tackling computationally intractable molecular dynamics problems, paving the way for a new era of quantum-enhanced molecular simulations.