[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.
[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.
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.
Simulating many-body quantum systems on a classical computer is difficult due to the large number of degrees of freedom, causing the computational complexity to grow exponentially with system size. Tensor Networks (TN) is a framework that breaks down large tensors into a network of smaller tensors, enabling efficient simulation of certain many-body quantum systems. To calculate expectation values of local observables or simulate nearest-neighbor interactions, a contraction of the entire network is needed. This is a known hard problem, which cannot be done exactly for systems with spatial dimension D>1 and is the major bottleneck in all tensor-network based algorithms. Various approximate-contraction algorithms have been suggested, all with their strengths and weaknesses. Nevertheless, contracting a 2D TN remains a major numerical challenge, limiting the use of TN techniques for many interesting systems.
Recently, a close connection between TN and Probabilistic Graphical Models (PGM) has been shown. In the PGM framework, marginals of complicated probability distributions can be approximated using iterative message passing algorithms such as Belief Propagation (BP). The BP algorithm can be adapted to the TN framework as an efficient contraction algorithm. While BP is extremely efficient and easy to parallelize, it often yields inaccurate results for highly correlated quantum states or frustrated systems. To overcome this, we suggest the BlockBP algorithm, which coarse-grains the system into blocks and performs BP between them.
This thesis focuses on: (i) development and implementation of the BlockBP algorithm for infinite lattices; (ii) using this algorithm to study the anti-ferromagnetic Heisenberg model on the Kagome lattice in the thermodynamic limit - a frustrated 2D model that is difficult to simulate using existing numerical methods.
Tensor network (TN), a young mathematical tool of high vitality and great potential, has been undergoing extremely rapid developments in the last two decades, gaining tremendous success in condensed matter physics, atomic physics, quantum information science, statistical physics, and so on. In this lecture notes, we focus on the contraction algorithms of TN as well as some of the applications to the simulations of quantum many-body systems. Starting from basic concepts and definitions, we first explain the relations between TN and physical problems, including the TN representations of classical partition functions, quantum many-body states (by matrix product state, tree TN, and projected entangled pair state), time evolution simulations, etc. These problems, which are challenging to solve, can be transformed to TN contraction problems. We present then several paradigm algorithms based on the ideas of the numerical renormalization group and/or boundary states, including density matrix renormalization group, time-evolving block decimation, coarse-graining/corner tensor renormalization group, and several distinguished variational algorithms. Finally, we revisit the TN approaches from the perspective of multi-linear algebra (also known as tensor algebra or tensor decompositions) and quantum simulation. Despite the apparent differences in the ideas and strategies of different TN algorithms, we aim at revealing the underlying relations and resemblances in order to present a systematic picture to understand the TN contraction approaches.
Entanglement is not only the origin of exotic quantum phenomena, but also widely regarded as the fundamental barrier to classical simulation of quantum dynamics. We overturn this intuition: for predicting local observables under Hamiltonian evolution, entanglement in the quantum state actually heals the classical simulation error in the Heisenberg picture. Classical algorithms that propagate observables in the Pauli basis with proper truncation have shown remarkable empirical success in simulating noiseless quantum dynamics, yet all prior rigorous guarantees required noise or randomness---leaving the physically relevant noiseless regime without theoretical foundation. To close this gap, we prove that the truncation error of Low-weight Pauli Dynamics (LPD) admits an average-case bound without assuming randomness, provided the state is sufficiently entangled. Since tensor-network methods efficiently simulate low-entanglement states while LPD thrives precisely in the complementary regime, together they extend rigorous classical simulation to longer times, sharpening the boundary between classically simulable and genuinely quantum dynamics.
Predicting the properties of correlated materials and molecules often requires a many-body description that goes beyond single-particle and mean-field approximations. Tensor networks address this challenge by exploiting the entanglement structure of quantum states to construct compact, systematically improvable representations. Although developed largely for idealized model Hamiltonians, these methods are increasingly being integrated into material-specific calculations. This Perspective introduces their underlying principles and examines how network geometry, bond-dimension truncation, and approximate contraction determine the accuracy and computational reach of these approaches. We survey applications across regimes of increasing complexity, ranging from ground-state properties of quantum magnets and itinerant-fermion systems to excitation spectra, nonequilibrium dynamics, finite-temperature and open systems, and molecular electronic structure. We then examine four routes connecting these methods to real materials, including experimentally constrained models, downfolded Hamiltonians, dynamical mean-field theory with tensor network impurity solvers, and quantum embedding. Throughout, we evaluate the maturity of existing capabilities and their principal limitations, synthesizing this assessment into a practical method-selection guide. We argue that reliable materials predictions require quantifying uncertainties introduced at each stage, from constructing material-specific Hamiltonians to extracting experimentally accessible observables. Finally, we identify the algorithmic advances and reproducible computational practices needed to establish tensor networks as a routine tool for predictive materials science and quantum chemistry.
Understanding the equilibrium properties and out of equilibrium dynamics of quantum field theories are key aspects of fundamental problems in theoretical particle physics and cosmology. However, their classical simulation is highly challenging. In this work, we introduce a tensor network method for the classical simulation of continuous quantum field theories that is suitable for the study of low-energy eigenstates and out-of-equilibrium time evolution. The method is built on Hamiltonian truncation and tensor network techniques, bridging the gap between two successful approaches. One of the key developments is the exact construction of matrix product state representations of global projectors, crucial for the implementation of interacting theories. Despite featuring a relatively high computational effort, our method dramatically improves predictive precision compared to exact diagonalisation-based Hamiltonian truncation, allowing the study of so far unexplored parameter regimes and dynamical effects. We corroborate trust in the accuracy of the method by comparing it with exact theoretical results for ground state properties of the sine-Gordon model. We then proceed with discussing (1+1)-dimensional quantum electrodynamics, the massive Schwinger model, for which we accurately locate its critical point and study the growth and saturation of momentum-space entanglement in sudden quenches.