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arXiv:2502.01264 · Physical review. B./Physical review. B

Generalized Lanczos method for systematic optimization of neural-network quantum states

Jia-Qi Wang, Rong-Qiang He, Zhong-Yi Lu

Published Jan 13, 2026• 1 citation
arXivHTMLPDF

Abstract

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 $J_1$-$J_2$ 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.

DOI
10.1103/m4c7-qz8l

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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 J1J_1J1​-J2J_2J2​ 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.
Neural-network quantum states (NQSs), variationally optimized by combining traditional methods and deep learning techniques, is a new way to find quantum many-body ground states and has gradually become a competitor of traditional variational methods. However, there are still some difficulties in the optimization of NQSs, such as local minima, slow convergence, and sign structure optimization. Here, we split a quantum many-body variational wave function into a multiplication of a real-valued amplitude neural network and a sign structure, and focus on the optimization of the amplitude network while keeping the sign structure fixed. The amplitude network is a convolutional neural network (CNN) with residual blocks, namely a residual network (ResNet). Our method is tested on three typical quantum many-body systems. The obtained ground state energies are better than or comparable to those from traditional variational Monte Carlo methods and density matrix renormalization group. Surprisingly, for the frustrated Heisenberg ${J}_{1}\text{\ensuremath{-}}{J}_{2}$ model, our results are better than those of the complex-valued CNN in the literature, implying that the sign structure of the complex-valued NQS is difficult to optimize. We will study the optimization of the sign structure of NQSs in the future.
The quantum many-body problem lies at the center of the most important open challenges in condensed matter, quantum chemistry, atomic, nuclear, and high-energy physics. While quantum Monte Carlo, when applicable, remains the most powerful numerical technique capable of treating dozens or hundreds of degrees of freedom with high accuracy, it is restricted to models that are not afflicted by the infamous sign problem. A powerful alternative that has emerged in recent years is the use of neural networks as variational estimators for quantum states. In this work, we propose a symmetry-projected variational solution in the form of linear combinations of simple restricted Boltzmann machines. This construction allows one to explore states outside of the original variational manifold and increase the representation power with moderate computational effort. Besides allowing one to restore spatial symmetries, an expansion in terms of Krylov states using a Lanczos recursion offers a solution that can further improve the quantum state accuracy. We illustrate these ideas with an application to the Heisenberg J1−J2J_1-J_2J1​−J2​ model on the square lattice, a paradigmatic problem under debate in condensed matter physics, and achieve start-of-the-art accuracy in the representation of the ground state.
Neural network quantum states (NQS), incorporating with variational Monte Carlo (VMC) method, are shown to be a promising way to investigate quantum many-body physics. Whereas vanilla VMC methods perform one gradient update per sample, we introduce a novel objective function with proximal optimization (PO) that enables multiple updates via reusing the mismatched samples. Our VMC-PO method keeps the advantage of the previous importance sampling gradient optimization algorithm [L. Yang, {\it et al}, Phys. Rev. Research {\bf 2}, 012039(R)(2020)] that efficiently uses sampled states. PO mitigates the numerical instabilities during network updates, which is similar to stochastic reconfiguration (SR) methods, but achieves an alternative and simpler implement with lower computational complexity. We investigate the performance of our VMC-PO algorithm for ground-state searching with a 1-dimensional transverse-field Ising model and 2-dimensional Heisenberg antiferromagnet on a square lattice, and demonstrate that the reached ground-state energies are comparable to state-of-the-art results.
Neural-network quantum states (NQS) employ artificial neural networks to encode many-body wave functions in a second quantization through variational Monte Carlo (VMC). They have recently been applied to accurately describe electronic wave functions of molecules and have shown the challenges in efficiency compared with traditional quantum chemistry methods. Here, we introduce a general nonstochastic optimization algorithm for NQS in chemical systems, which deterministically generates a selected set of important configurations simultaneously with energy evaluation of NQS. This method bypasses the need for Markov-chain Monte Carlo within the VMC framework, thereby accelerating the entire optimization process. Furthermore, this newly developed nonstochastic optimization algorithm for NQS offers comparable or superior accuracy compared to its stochastic counterpart and ensures more stable convergence. The application of this model to test molecules exhibiting strong electron correlations provides further insight into the performance of NQS in chemical systems and opens avenues for future enhancements.
Quantum many-body computation is a central challenge across multiple domains of scientific research, and Monte Carlo method has emerged as one of the most effective numerical techniques for investigating large-scale many-body systems. In recent years, the integration of Monte Carlo methods with machine learning has led to the development of neural quantum state approach. Quantum neural networks (QNNs) offer superior expressiveness compared to classical neural networks. In this paper, we propose a novel Quantum Neural Network Quantum State (QNNQS) method, based on the variational Monte Carlo framework. This approach leverages a quantum neural network to represent the many-body quantum state, and optimizes it iteratively through gradient descent to determine the ground-state energy. To assess the performance of this method, we conduct simulations of the one-dimensional transverse-field Ising model, investigating the influence of quantum circuit architecture on circuit expressibility, entangling capability, and computational accuracy. The results demonstrate that the QNNQS method achieves comparable simulation accuracy while utilizing significantly fewer parameters and requiring less training resources than classical network quantum state methods.
Simulating strongly correlated fermionic systems remains a fundamental challenge in quantum physics, largely due to the sign problem in quantum Monte Carlo (QMC) methods. We present a neural network-based variational Monte Carlo (NN-VMC) approach, leveraging a flexible neural network ansatz to represent the many-body wavefunction. Focusing on quantum dots with up to 30 electrons, we demonstrate that NN-VMC significantly reduces variational bias and achieves ground-state energies surpassing those of fixed-node diffusion Monte Carlo (DMC). A key feature is that the neural network adaptively learns and optimizes nodal structures during energy minimization. We provide qualitative insights into the nodal structure of fermionic wavefunctions by comparing the nodal structures generated by NN-VMC with those obtained from traditional trial functions. Additionally, we reveal spin-resolved radial distributions and electron density profiles, highlighting the versatility and accuracy of NN-VMC. This work underscores the potential of machine learning to advance quantum simulations and deepen our understanding of strongly correlated systems.