Common wisdom says that the entanglement of fermionic systems can be low in the second quantization formalism but is extremely large in the first quantization. Hence matrix product state (MPS) methods based on moderate entanglement have been overwhelmingly formulated in the second quantization. Here we introduce a first-quantized MPS approach to simulate quantum many-body systems. We show that, by reformulating the way the fermionic antisymmetry is handled, we arrive at MPS with a level of entanglement comparable to the usual one found in the second quantization. We demonstrate our scheme on the one-dimensional t-V model (spinless fermions with density-density interaction) for both ground state and time evolution. For the ground state, we find that the first quantization approach naturally extends to long-range interaction in the Wigner crystal regime. For time evolution, we find that the entanglement entropy in first quantization is significantly smaller than in its second quantization counterpart.
Common wisdom says that the entanglement of fermionic systems can be low in the second quantization formalism but is extremely large in the first quantization. Hence matrix product state (MPS) methods based on moderate entanglement have been overwhelmingly formulated in the second quantization. Here we introduce a first-quantized MPS approach to simulate quantum many-body systems. We show that, by reformulating the way the fermionic antisymmetry is handled, we arrive at MPS with a level of entanglement comparable to the usual one found in the second quantization. We demonstrate our scheme on the one-dimensional t-V model (spinless fermions with density-density interaction) for both ground state and time evolution. For the ground state, we find that the first quantization approach naturally extends to long-range interaction in the Wigner crystal regime. For time evolution, we find that the entanglement entropy in first quantization is significantly smaller than in its second quantization counterpart.
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.
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.
Tensor network methods have progressed from variational techniques based on matrix-product states able to compute properties of one-dimensional condensed-matter lattice models into methods rooted in more elaborate states, such as projected entangled pair states aimed at simulating the physics of two-dimensional models. In this work, we advocate the paradigm that for two-dimensional fermionic models, matrix-product states are still applicable to significantly higher accuracy levels than direct embeddings into one-dimensional systems allow for. To do so, we exploit schemes of fermionic mode transformations and overcome the prejudice that one-dimensional embeddings need to be local. This approach takes the insight seriously that the suitable exploitation of both the manifold of matrix-product states and the unitary manifold of mode transformations can more accurately capture the natural correlation structure. By demonstrating the residual low levels of entanglement in emerging modes, we show that matrix-product states can describe ground states strikingly well. The power of the approach is exemplified by investigating a phase transition of spinless fermions for lattice sizes up to $10\ifmmode\times\else\texttimes\fi{}10$.
Matrix product states (MPSs) and matrix product operators (MPOs) have been proven to be a powerful tool to study quantum many-body systems but are restricted to moderately entangled states as the number of parameters scales exponentially with the entanglement entropy. While MPSs can efficiently find ground states of one-dimensional systems, their capacities are limited when simulating their dynamics, where the entanglement can increase ballistically with time. On the other hand, quantum devices appear as a natural platform to encode and perform the time evolution of correlated many-body states. However, accessing the regime of long-time dynamics is hampered by quantum noise. In this paper we use the best of worlds: the short-time dynamics is efficiently performed by MPSs, compiled into short-depth quantum circuits, and performed further in time on a quantum computer thanks to efficient MPO-optimized quantum circuits. We quantify the capacities of this hybrid classical-quantum scheme in terms of fidelities taking into account a noise model. We show that using classical knowledge in the form of tensor networks provides a way to better use limited quantum resources and lowers the noise requirements to reach a practical quantum advantage. Finally, we successfully demonstrate our approach with an experimental realization of the technique. Combined with efficient circuit transpilation we simulate a ten-qubit system on an actual quantum device over a longer time scale than low-bond-dimension MPSs and purely quantum Trotter evolution.
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 can be done without storing the full wave function by instead simulating the evolution of the local operator, which requires significantly fewer resources. Nonetheless, constructing such resource-efficient classical algorithms remains a challenge for intermediate energy densities, where simulating both the wave function and operator evolution is costly. In this paper, we propose a heuristic approach to accelerate the convergence of Matrix Product State (MPS) simulations of expectation values, applicable across 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 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, as well as the dynamics of the two-dimensional XY model on grids of size up to 9×9. We compare our TFIM results to similar simulations on a digital quantum processor [R. Haghshenas et al., Nature 653, 56 (2026)], demonstrating excellent agreement and confirming the predictive power of our method.