We introduce a variational Monte Carlo algorithm for approximating finite-temperature quantum many-body systems, based on the minimization of a modified free energy. This approach directly approximates the state at a fixed temperature, allowing for systematic improvement of the expressiveness without accumulating errors from iterative imaginary-time evolution. We employ a variety of trial states—both tensor networks as well as neural networks—as variational for our numerical optimization. We benchmark and compare different constructions in the above classes, both for one- and two-dimensional problems, with systems made of up to N = 100 spins. Our results demonstrate that while restricted Boltzmann machines show limitations, string bond tensor network states exhibit systematic improvements with increasing bond dimensions and the number of strings.
We introduce a variational Monte Carlo algorithm for approximating finite-temperature quantum many-body systems, based on the minimization of a modified free energy. This approach directly approximates the state at a fixed temperature, allowing for systematic improvement of the expressiveness without accumulating errors from iterative imaginary-time evolution. We employ a variety of trial states—both tensor networks as well as neural networks—as variational for our numerical optimization. We benchmark and compare different constructions in the above classes, both for one- and two-dimensional problems, with systems made of up to N = 100 spins. Our results demonstrate that while restricted Boltzmann machines show limitations, string bond tensor network states exhibit systematic improvements with increasing bond dimensions and the number of strings.
Minimally entangled typical thermal states are a construction that allows one to solve for the imaginary time evolution of quantum many-body systems. By using wave functions that are weakly entangled, one can take advantage of efficient representations in the form of matrix product states. We generalize these ideas to arbitrary variational wave functions and we focus, as an illustration, on the particular case of restricted Boltzmann machines. The imaginary time evolution is carried out using stochastic reconfiguration (natural gradient descent) combined with Monte Carlo sampling. Since the time evolution takes place on the tangent space, deviations between the actual path in the Hilbert space and the trajectory on the variational manifold can be important, depending on the internal structure and expressivity of the variational states. We show how these differences translate into a rescaled temperature and demonstrate the application of the method to quantum spin systems in one and two spatial dimensions.
Understanding strongly correlated quantum many-body systems requires dealing with a largeconfiguration space comprised of a set of all possible measurable configurations. The total number of configurations grows exponentially with the size of the system, which makes exact numerical calculations impossible for even moderately sized systems. Since the advent of high-temperature superconductivity and the subsequent interest in strongly correlated phases of matter, progress in the field has been marked by ingenuity of the field to overcome these computational limitations. The first techniques to emerge were inspired by quantum chemistry and based on exact diagonalization[1], which is limited to small clusters, and different variants of quantum Monte Carlo[2], that suffers from the sign problem in fermionic and frustrated systems. Circa 1992, the density matrix renormalization group (DMRG) [3, 4, 5, 6, 7] became one of the major breakthroughs of the past few decades. Despite the success of DMRG for one-dimensional(1D) and quasi-one-dimensional geometries, extensions to actual two-dimensional systems remain challenging and applications are constrained to long cylinders and strips. One promising alternative is to combine one the oldest methods, variational wave functions (VWFs), with neural networks, which have been used to recently with great success in machine learning. The focus of this dissertation is on developing novel variational Monte Carlo algorithms to make neural network variational wave functions applicable to many problems in quantum many-body physics. These algorithms draw from existing variational wave-function, tensor network, and machine learning methods. We calculate dynamical spectral functions using the vector correction and Chebyshev expansion method. We do finite temperature calculations with minimally entangled thermal states. Finally, we do ground state calculations for the frustrated J1−J2 Heisenberg model. We benchmark these results using restricted Boltzmann machines as the neural network for the the variational wave-functions.--Author's abstract
Tensor network states form a variational ansatz class widely used, both analytically and numerically, in the study of quantum many-body systems. It is known that if the underlying graph contains a cycle, e.g., as in projected entangled pair states, then the set of tensor network states of given bond dimension is not closed. Its closure is the tensor network variety. Recent work has shown that states on the boundary of this variety can yield more efficient representations for states of physical interest, but it remained unclear how to systematically find and optimize over such representations. We address this issue by defining an ansatz class of states that includes states at the boundary of the tensor network variety of given bond dimension. We show how to optimize over this class in order to find ground states of local Hamiltonians by only slightly modifying standard algorithms and code for tensor networks. We apply this method to different models and observe favorable energies and runtimes when compared with standard tensor network methods.
Recently, artificial intelligence for science has made significant inroads into various fields of natural science research. In the field of quantum many-body computation, researchers have developed numerous ground state solvers based on neural-network quantum states (NQSs), achieving ground state energies with accuracy comparable to or surpassing traditional methods such as variational Monte Carlo methods, density matrix renormalization group, and quantum Monte Carlo methods. Here, we combine supervised learning, variational Monte Carlo (VMC), and the Lanczos method to develop a systematic approach to improving the NQSs of many-body systems, which we refer to as the NQS Lanczos method. The algorithm mainly consists of two parts: the supervised learning part and the VMC optimization part. Through supervised learning, the Lanczos states are represented by the NQSs. Through VMC, the NQSs are further optimized. We analyze the reasons for the underfitting problem and demonstrate how the NQS Lanczos method systematically improves the energy in the highly frustrated regime of the two-dimensional Heisenberg J1-J2 model. Compared to the existing method that combines the Lanczos method with the restricted Boltzmann machine, the primary advantage of the NQS Lanczos method is its linearly increasing computational cost.
We propose an efficient numerical method, which combines the advantages of recently developed tensor-network based methods and standard trial wave functions, to study the ground-state properties of quantum many-body systems. In this approach, we apply a projector in the form of a tensor-product operator to an input wave function, such as a Jastrow-type or Hartree-Fock wave function, and optimize the tensor elements via variational Monte Carlo. The entanglement already contained in the input wave function can considerably reduce the bond dimensions compared to the regular tensor-product state representation. In particular, this allows us to also represent states that do not obey the area law of entanglement entropy. In addition, for fermionic systems, the fermion sign structure can be encoded in the input wave function. We show that the optimized states provide good approximations of the ground-state energy and correlation functions in the cases of two-dimensional bosonic and fermonic systems.
Simulating strongly correlated quantum many-body systems at finite temperatures is a significant challenge in computational physics. In this work, we present a scalable finite-temperature tensor network algorithm for two-dimensional quantum many-body systems. We employ the (fermionic) projected entangled pair state to represent the vectorization of the quantum thermal state, and we utilize a stochastic reconfiguration method to cool down the quantum states from infinite temperature. We validate our method by benchmarking it against the two-dimensional antiferromagnetic Heisenberg model, the ${J}_{1}\ensuremath{-}{J}_{2}$ model, and the Fermi-Hubbard model, comparing physical properties such as internal energy, specific heat, and magnetic susceptibility with results obtained from stochastic series expansion, exact diagonalization, and determinant quantum Monte Carlo.