An artificial neural network (ANN) with the restricted Boltzmann machine (RBM) architecture was recently proposed as a versatile variational quantum many-body wave function. In this work we provide physical insights into the performance of this ansatz. We uncover the connection between the structure of the RBM and perturbation series, which explains the excellent precision achieved by the RBM ansatz in certain simple models, demonstrated in G. Carleo and M. Troyer [Science 355, 602 (2017)]. Based on this relation, we improve the numerical algorithm to achieve a better performance of the RBM in cases where local minima complicate the convergence to the global one. Furthermore, we study the performance of a sparse RBM for approximating ground states of random, translationally invariant models in one dimension, as well as random matrix-product states. We find that the error in approximating such states exhibits a broad distribution and shows a positive correlation with the entanglement properties of the targeted state.
An artificial neural network (ANN) with the restricted Boltzmann machine (RBM) architecture was recently proposed as a versatile variational quantum many-body wave function. In this work we provide physical insights into the performance of this ansatz. We uncover the connection between the structure of the RBM and perturbation series, which explains the excellent precision achieved by the RBM ansatz in certain simple models, demonstrated in G. Carleo and M. Troyer [Science 355, 602 (2017)]. Based on this relation, we improve the numerical algorithm to achieve a better performance of the RBM in cases where local minima complicate the convergence to the global one. Furthermore, we study the performance of a sparse RBM for approximating ground states of random, translationally invariant models in one dimension, as well as random matrix-product states. We find that the error in approximating such states exhibits a broad distribution and shows a positive correlation with the entanglement properties of the targeted state.
Accuracy of restricted Boltzmann machines for the one-dimensional J1−J2 Heisenberg model
Neural networks have been recently proposed as variational wave functions for quantum many-body systems [G. Carleo and M. Troyer, Science 355, 602 (2017)]. In this work, we focus on a specific architecture, known as Restricted Boltzmann Machine (RBM), and analyse its accuracy for the spin-1/2 J1−J2 antiferromagnetic Heisenberg model in one spatial dimension. The ground state of this model has a non-trivial sign structure, especially for J2/J1>0.5, forcing us to work with complex-valued RBMs. Two variational Ans\"atze are discussed: one defined through a fully complex RBM, and one in which two different real-valued networks are used to approximate modulus and phase of the wave function. In both cases, translational invariance is imposed by considering linear combinations of RBMs, giving access also to the lowest-energy excitations at fixed momentum k. We perform a systematic study on small clusters to evaluate the accuracy of these wave functions in comparison to exact results, providing evidence for the supremacy of the fully complex RBM. Our calculations show that this kind of Ans\"atze is very flexible and describes both gapless and gapped ground states, also capturing the incommensurate spin-spin correlations and low-energy spectrum for J2/J1>0.5. The RBM results are also compared to the ones obtained with Gutzwiller-projected fermionic states, often employed to describe quantum spin models [F. Ferrari, A. Parola, S. Sorella and F. Becca, Phys. Rev. B 97, 235103 (2018)]. Contrary to the latter class of variational states, the fully-connected structure of RBMs hampers the transferability of the wave function from small to large clusters, implying an increase of the computational cost with the system size.
Accuracy of restricted Boltzmann machines for the one-dimensional J1−J2 Heisenberg model
Neural networks have been recently proposed as variational wave functions for quantum many-body systems [G. Carleo and M. Troyer, Science 355, 602 (2017)]. In this work, we focus on a specific architecture, known as restricted Boltzmann machine (RBM), and analyse its accuracy for the spin-1/2 J_1-J_2 J 1 − J 2 antiferromagnetic Heisenberg model in one spatial dimension. The ground state of this model has a non-trivial sign structure, especially for J_2/J_1>0.5 J 2 / J 1 > 0.5 , forcing us to work with complex-valued RBMs. Two variational Ansätze are discussed: one defined through a fully complex RBM, and one in which two different real-valued networks are used to approximate modulus and phase of the wave function. In both cases, translational invariance is imposed by considering linear combinations of RBMs, giving access also to the lowest-energy excitations at fixed momentum k. We perform a systematic study on small clusters to evaluate the accuracy of these wave functions in comparison to exact results, providing evidence for the supremacy of the fully complex RBM. Our calculations show that this kind of Ansätze is very flexible and describes both gapless and gapped ground states, also capturing the incommensurate spin-spin correlations and low-energy spectrum for J_2/J_1>0.5 J 2 / J 1 > 0.5 . The RBM results are also compared to the ones obtained with Gutzwiller-projected fermionic states, often employed to describe quantum spin models [F. Ferrari, A. Parola, S. Sorella and F. Becca, Phys. Rev. B 97, 235103 (2018)]. Contrary to the latter class of variational states, the fully-connected structure of RBMs hampers the transferability of the wave function from small to large clusters, implying an increase in the computational cost with the system size.
Abstract The variational wave functions based on neural networks have recently started to be recognized as a powerful ansatz to represent quantum many-body states accurately. In order to show the usefulness of the method among all available numerical methods, it is imperative to investigate the performance in challenging many-body problems for which the exact solutions are not available. Here, we construct a variational wave function with one of the simplest neural networks, the restricted Boltzmann machine (RBM), and apply it to a fundamental but unsolved quantum spin Hamiltonian, the two-dimensional J 1 – J 2 Heisenberg model on the square lattice. We supplement the RBM wave function with quantum-number projections, which restores the symmetry of the wave function and makes it possible to calculate excited states. Then, we perform a systematic investigation of the performance of the RBM. We show that, with the help of the symmetry, the RBM wave function achieves state-of-the-art accuracy both in ground-state and excited-state calculations. The study shows a practical guideline on how we achieve accuracy in a controlled manner.
We develop a machine learning method to construct accurate ground-state wave functions of strongly interacting and entangled quantum spin as well as fermionic models on lattices. A restricted Boltzmann machine algorithm in the form of an artificial neural network is combined with a conventional variational Monte Carlo method with pair product (geminal) wave functions and quantum number projections. The combination allows an application of the machine learning scheme to interacting fermionic systems. The combined method substantially improves the accuracy beyond that ever achieved by each method separately, in the Heisenberg as well as Hubbard models on square lattices, thus proving its power as a highly accurate quantum many-body solver.
Variational representations of quantum states abound and have successfully been used to guess ground-state properties of quantum many-body systems. Some are based on partial physical insight (Jastrow, Gutzwiller-projected, and fractional quantum Hall states, for instance), and others operate as a black box that may contain information about the underlying structure of entanglement and correlations (tensor networks, neural networks) and offer the advantage of a large set of variational parameters that can be efficiently optimized. However, using variational approaches to study excited states and, in particular, calculating the excitation spectrum, remains a challenge. We present a variational method to calculate the dynamical properties and spectral functions of quantum many-body systems in the frequency domain, where the Green's function of the problem is encoded in the form of a restricted Boltzmann machine (RBM). We introduce a natural gradient descent approach to solve linear systems of equations and use Monte Carlo to obtain the dynamical correlation function. In addition, we propose a strategy to regularize the results that improves the accuracy dramatically. As an illustration, we study the dynamical spin structure factor of the one dimensional ${J}_{1}\ensuremath{-}{J}_{2}$ Heisenberg model. The method is general and can be extended to other variational forms.
Recently, quantum-state representation using artificial neural networks has started to be recognized as a powerful tool. However, due to the black-box nature of machine learning, it is difficult to analyze what machine learns or why it is powerful. Here, by applying one of the simplest neural networks, the restricted Boltzmann machine (RBM), to the ground-state representation of the one-dimensional (1D) transverse-field Ising (TFI) model, we make an attempt to directly analyze the optimized network parameters. In the RBM optimization, a zero-temperature quantum state is mapped onto a finite-temperature classical state of the extended Ising spins that constitute the RBM. We find that the quantum phase transition from the ordered phase to the disordered phase in the 1D TFI model by increasing the transverse field is clearly reflected in the behaviors of the optimized RBM parameters and hence in the finite-temperature phase diagram of the classical RBM Ising system. The present finding of a correspondence between the neural-network parameters and quantum phases suggests that a careful investigation of the neural-network parameters may provide a new route to extracting nontrivial physical insights from the neural-network wave functions.