Out-of-equilibrium dynamics of non-integrable Hamiltonian many-body quantum systems are characterized by highly entangled wave functions. Near-maximal entanglement arises in systems exhibiting thermalization or pre-thermalization, where the system converges to a steady state with a fixed energy density. Classical simulation of the time dependence of such wave functions requires exponential resources. However, typical computations aim to estimate expectation values of local operators and correlation functions to some expected precision. For thermalizing systems at sufficiently high energy densities, such computations do not require storing the full wave function. Nonetheless, constructing classical algorithms for intermediate energy densities has remained a challenge. In this paper, we propose a heuristic approach to accelerate the convergence of Matrix Product State (MPS) simulations of expectation values applicable in a broad range of energy densities. We estimate the desired observables by rescaling the MPS results at low bond dimensions with a factor that depends only on the fidelity of the MPS wave function. Using this technique, we simulated the dynamics of the two-dimensional Transverse-Field Ising Model (TFIM) on a $7\times8$ grid with periodic boundary conditions, using a maximum bond dimension of $χ= 4096$ on a single A100 GPU. We compared our results to similar TFIM simulations on a digital quantum processor.
Out-of-equilibrium dynamics of non-integrable Hamiltonian many-body quantum systems are characterized by highly entangled wave functions. Near-maximal entanglement arises in systems exhibiting thermalization or pre-thermalization, where the system converges to a steady state with a fixed energy density. Classical simulation of the time dependence of such wave functions requires exponential resources. However, typical computations aim to estimate expectation values of local operators and correlation functions to some expected precision. For thermalizing systems at sufficiently high energy densities, such computations do not require storing the full wave function. Nonetheless, constructing classical algorithms for intermediate energy densities has remained a challenge. In this paper, we propose a heuristic approach to accelerate the convergence of Matrix Product State (MPS) simulations of expectation values applicable in a broad range of energy densities. We estimate the desired observables by rescaling the MPS results at low bond dimensions with a factor that depends only on the fidelity of the MPS wave function. Using this technique, we simulated the dynamics of the two-dimensional Transverse-Field Ising Model (TFIM) on a 7×8 grid with periodic boundary conditions, using a maximum bond dimension of χ=4096 on a single A100 GPU. We compared our results to similar TFIM simulations on a digital quantum processor.
Simulating the non-perturbative and non-Markovian dynamics of open quantum systems is a very challenging many body problem, due to the need to evolve both the system and its environments on an equal footing. Tensor network and matrix product states (MPS) have emerged as powerful tools for open system models, but the numerical resources required to treat finite-temperature environments grow extremely rapidly and limit their applications. In this study we use time-dependent variational evolution of MPS to explore the striking theory of Tamascelli et al. (Phys. Rev. Lett. 2019, 123, 090402.) that shows how finite-temperature open dynamics can be obtained from zero temperature, i.e., pure wave function, simulations. Using this approach, we produce a benchmark dataset for the dynamics of the Ohmic spin-boson model across a wide range of coupling strengths and temperatures, and also present a detailed analysis of the numerical costs of simulating non-equilibrium steady states, such as those emerging from the non-perturbative coupling of a qubit to baths at different temperatures. Despite ever-growing resource requirements, we find that converged non-perturbative results can be obtained, and we discuss a number of recent ideas and numerical techniques that should allow wide application of MPS to complex open quantum systems.
Understanding the emergent system-bath correlations in non-Markovian and non-perturbative open systems is a theoretical challenge that has benefited greatly from the application of Matrix Product State (MPS) methods. Here, we propose an autonmously adapative variant of the one-site Time-Dependent-Variational-Principle (1TDVP) method for many-body MPS wave-functions in which the local bond-dimensions can evolve to capture growing entanglement 'on the fly'. We achieve this by efficiently examining the effect of increasing each MPS bond-dimension in advance of each dynamic timestep, resulting in an MPS that can dynamically and inhomogeneously restructure itself as the complexity of the dynamics grows across time and space. This naturally leads to more efficient simulations, oviates the need for multiple convergence runs, and, as we demonstrate, is ideally suited to the typical, finite-temperature 'impurity' problems that describe open quantum system connected to multiple environments.
Simulating quantum many-body systems (QMBS) is one of the long-standing, highly non-trivial challenges in condensed matter physics and quantum information due to the exponentially growing size of the system's Hilbert space. To date, tensor networks have been an essential tool for studying such quantum systems, owing to their ability to efficiently capture the entanglement properties of the systems they represent. One of the well-known tensor network architectures, namely matrix product states (MPS), is the standard method for simulating one-dimensional QMBS. Here, we propose a simple, yet efficient, method to augment the already available MPS algorithms to simulate the dynamics of time-dependent Hamiltonians with better accuracy and a faster convergence rate, giving a second-order convergence compared to the first-order convergence of the standard method. We apply our proposed method to simulate the dynamics of a chain of single spins associated with nitrogen-vacancy color centers in diamonds, which has potential applications for practical and scalable quantum technologies, and find that our method improves the average error for a system of few NV centers by a factor of about 1000 for moderate step sizes. Our work paves the way for efficient simulation of QMBS under the influence of time-dependent Hamiltonians.
The advent of quantum computers promises exponential speed ups in the execution of various computational tasks. While their capabilities are hindered by quantum decoherence, they can be exactly simulated on classical hardware at the cost of an exponential scaling in terms of number of qubits. To circumvent this, quantum states can be represented as matrix product states (MPS), a product of tensors separated by so-called bond dimensions. Limiting bond dimensions growth approximates the state, but also limits its ability to represent entanglement. Methods based on this representation have been the most popular tool at simulating large quantum systems. But how to trust resulting approximate quantum states for such intractable systems sizes ? I propose here a method for inferring the fidelity of an approximate quantum state without direct comparison to its exact counterpart, and use it to design an ``entanglement-aware'' (EA) algorithm for both pure and mixed states. As opposed to state of the art methods which limit bond dimensions up to an arbitrary maximum value, this algorithm receives as input a fidelity, and adapts dynamically its bond dimensions to both local entanglement and noise such that the final quantum state fidelity at least reaches the input fidelity. I show that this algorithm far surpasses standard fixed bond dimension truncation schemes. In particular, a noiseless random circuit of 300 qubits and depth 75 simulated using MPS methods takes one week of computation time, while EA-MPS only needs 2 hours to reach similar quantum state fidelity.
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.
[eng] Quantum many-body dynamics is a vast field of physics at the intersection of statistical mechanics, condensed matter, quantum information, and computational physics. Understanding the time evolution of observable correlations—such as those involved in material responses—is both a milestone for technological advancement and a corner-stone for generating fundamental knowledge. At the intersection of emergent collective behavior in many-body systems, quantum physics, and information theory lies the classical simulation of out-of-equilibrium phenomena. Without numerical tools, progress in disciplines that require heavy computations with high-dimensional vectors and matrices would be limited to purely analytical predictions and constrained by the available expertise and resources needed to build benchmarking experiments. The goal of this thesis is to advance the classical simulation of quantum many-body systems using Tensor Networks. This technique has proven fruitful for predicting equilibrium ground states and thermal properties of one-dimensional systems, yet it still faces challenges when applied to out-of-equilibrium scenarios. In brief, the dynamics of experimentally accessible expectation values can be represented as a 2D Tensor Network, which must be contracted using iterative methods such as Time-Evolving Block Decimation. However, the memory and computational time required for these calculations—which reflect the methods’ complexity—are known to grow exponentially with the simulated physical time in generic systems. This limitation is often referred to in the literature as the entanglement barrier. This manuscript tackles the problem through the three inequivalent ways in which the 2D Tensor Network can be contracted. In Chapter 3, we study how Schrödinger-picture contraction from the state edge of the network can be modified to improve the convergence of iterative contraction and reduce truncation errors in small systems. To this end, we explore physical decoherence in optimized bases and artificial generalized decoherence, finding that both alternatives show promise for new protocols that overcome the entanglement barrier. In Chapter 4, we explore Heisenberg-picture contraction from the observable edge, combining the concept of generalized decoherence with Pauli Weight truncation. By thoroughly characterizing the Pauli weight requirements to accurately describe the time evolution of local expectation values from initial product states, we conclude that truncating off-diagonal Pauli Weights is an effective scheme for simulating long-time dynamics—and we successfully implement it. We conclude with a spatial characterization of Pauli Weight spreading, bridging Tensor Network simulations and the field of operator hydrodynamics. Finally, in Chapter 5, we focus on the transverse contraction of the 2D Tensor Net-work using the light-cone algorithm, analyzing its variants in terms of truncation strategies and convergence across different models. This leads to a systematic characterization of the method based on the integrability of the underlying Hamiltonians and single-spin noise models.