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The rapid development of neural quantum states (NQS) has established it as a promising framework for studying quantum many-body systems. In this work, by leveraging the cutting-edge transformer-based architectures and developing highly…

Strongly Correlated Electrons · Physics 2025-07-11 Yuntian Gu , Wenrui Li , Heng Lin , Bo Zhan , Ruichen Li , Yifei Huang , Di He , Yantao Wu , Tao Xiang , Mingpu Qin , Liwei Wang , Dingshun Lv

Neural network quantum states (NQS) have emerged as a powerful and flexible framework for addressing quantum many-body problems. While successful for model Hamiltonians, their application to molecular systems remains challenging for several…

Chemical Physics · Physics 2025-07-28 Zibo Wu , Bohan Zhang , Wei-Hai Fang , Zhendong Li

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems…

Neural quantum states (NQS) have gained prominence in variational quantum Monte Carlo methods in approximating ground-state wavefunctions. Despite their success, they face limitations in optimization, scalability, and expressivity in…

Quantum Physics · Physics 2025-01-22 Zongkang Zhang , Ying Li , Xiaosi Xu

Owing to their great expressivity and versatility, neural networks have gained attention for simulating large two-dimensional quantum many-body systems. However, their expressivity comes with the cost of a challenging optimization due to…

Disordered Systems and Neural Networks · Physics 2025-03-26 Hannah Lange , Guillaume Bornet , Gabriel Emperauger , Cheng Chen , Thierry Lahaye , Stefan Kienle , Antoine Browaeys , Annabelle Bohrdt

We present a deterministic optimization framework for Neural Network Quantum States (NQS) designed to bypass the sampling variance and slow mixing issues inherent in stochastic optimization. By projecting a neural backflow ansatz onto…

Chemical Physics · Physics 2026-05-12 Zheng Che

Neural network quantum state (NNQS) has emerged as a promising candidate for quantum many-body problems, but its practical applications are often hindered by the high cost of sampling and local energy calculation. We develop a…

Quantum Physics · Physics 2023-11-02 Yangjun Wu , Chu Guo , Yi Fan , Pengyu Zhou , Honghui Shang

Simulations of quantum matter rely mainly on Kohn-Sham density functional theory (DFT), which often fails for strongly correlated systems. Quantum embedding (QE) theories address this limitation by mapping the system onto an auxiliary…

Strongly Correlated Electrons · Physics 2025-12-29 Samuele Giuli , Hasanat Hasan , Benedikt Kloss , Marius S. Frank , Tsung-Han Lee , Olivier Gingras , Yong-Xin Yao , Nicola Lanatà

As neural networks are known to efficiently represent classes of tensor-network states as well as volume-law-entangled states, identifying which properties determine the representational capabilities of neural quantum states (NQS) remains…

Nuclear Theory · Physics 2026-03-31 James W. T. Keeble , Alessandro Lovato , Caroline E. P. Robin

Neural-network quantum states (NQS) have become a powerful tool in many-body physics. Of the numerous possible architectures in which neural-networks can encode amplitudes of quantum states the simplicity of the Restricted Boltzmann Machine…

Quantum Physics · Physics 2021-09-15 Michael Y. Pei , Stephen R. Clark

Neural Quantum States (NQS) have demonstrated significant potential in approximating ground states of many-body quantum systems, though their performance can be inconsistent across different models. This study investigates the performance…

Quantum Physics · Physics 2025-01-15 Eimantas Ledinauskas , Egidijus Anisimovas

Quantum embedding is a fundamental prerequisite for applying quantum machine learning techniques to classical data, and has substantial impacts on performance outcomes. In this study, we present Neural Quantum Embedding (NQE), a method that…

Quantum Physics · Physics 2024-08-12 Tak Hur , Israel F. Araujo , Daniel K. Park

Simulating quantum algorithms with classical resources generally requires exponential resources. However, heuristic classical approaches are often very efficient in approximately simulating special circuit structures, for example with…

Quantum Physics · Physics 2018-08-17 Bjarni Jónsson , Bela Bauer , Giuseppe Carleo

Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as the variational quantum eigensolver (VQE), that can address…

Strongly Correlated Electrons · Physics 2021-03-01 Yongxin Yao , Feng Zhang , Cai-Zhuang Wang , Kai-Ming Ho , Peter P. Orth

Solving quantum many-body problems is one of the fundamental challenges in quantum chemistry. While neural network quantum states (NQS) have emerged as a promising computational tool, its training process incurs exponentially growing…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-07-01 Hongtao Xu , Zibo Wu , Mingzhen Li , Weile Jia

Neural quantum states (NQS) are a novel class of variational many-body wave functions that are very flexible in approximating diverse quantum states. Optimization of an NQS ansatz requires sampling from the corresponding probability…

Strongly Correlated Electrons · Physics 2021-09-15 Andrey A. Bagrov , Askar A. Iliasov , Tom Westerhout

The representation of a quantum wave function as a neural network quantum state (NQS) provides a powerful variational ansatz for finding the ground states of many-body quantum systems. Nevertheless, due to the complex variational landscape,…

Quantum Physics · Physics 2023-12-06 Eimantas Ledinauskas , Egidijus Anisimovas

Due to their immense representative power, neural network quantum states (NQS) have gained significant interest in current research. In recent advances in the field of NQS, it has been demonstrated that this approach can compete with…

Disordered Systems and Neural Networks · Physics 2024-10-21 Fabian Döschl , Felix A. Palm , Hannah Lange , Fabian Grusdt , Annabelle Bohrdt

The ghost Gutzwiller ansatz (gGut) embedding technique was shown to achieve comparable accuracy to the gold standard dynamical mean-field theory method in simulating real material properties, yet at a much lower computational cost. Despite…

Quantum Physics · Physics 2025-06-27 P. V. Sriluckshmy , François Jamet , Fedor Šimkovic

Near-term quantum computers provide a promising platform for finding ground states of quantum systems, which is an essential task in physics, chemistry, and materials science. Near-term approaches, however, are constrained by the effects of…

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