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面向分子与材料体系的生成式神经网络量子态方法

A generative neural network quantum state approach for molecular and material systems

  • 摘要: 精确求解多电子薛定谔方程是现代科学的核心挑战之一,其内在的指数级复杂性长期以来阻碍了对复杂分子与材料体系的深入认识。近年来,以神经网络量子态为代表的人工智能方法为这一难题开辟了另一条可行路径。基于生成式Transformer架构的神经网络量子态方法——乾坤网络(QiankunNet),通过将神经网络的表达能力与量子力学基本原理结合,在多个维度取得了进展。该方法不仅在基态能量计算精度上达到较高水平,更实现了系统性框架的拓展。实现了原子间力计算、周期性固体材料模拟、大规模并行计算优化,以及与量子嵌入理论和张量网络等方法的结合。文章系统阐述神经网络量子态方法的发展历程,详细介绍乾坤网络的理论基础与技术发展,深入分析其在分子体系、固体材料和强关联系统中的应用成果,并展望该领域在跨学科研究中的潜在价值与未来发展方向。

     

    Abstract: Accurate solution of the many-electron Schrödinger equation is one of the central challenges of modern science, as its inherent exponential complexity has long constrained our understanding of complex molecular and material systems. In recent years, artificial intelligence methods, particularly those based on neural network quantum states, have opened up a viable alternative path to address this problem. The method based on the generative Transformer architecture, known as QiankunNet, combines the expressive power of neural networks with the fundamental principles of quantum mechanics, and has made progress across multiple dimensions. This method has not only achieved high accuracy in ground-state energy calculations but also has substantially extended the systematic framework: it enables interatomic force calculations, simulations of periodic solid-state materials, optimization for large-scale parallel computing, and integration with methods such as quantum embedding theory and tensor networks. This article reviews the development of neural network quantum state methods, gives a detailed introduction to the theoretical foundations and technical advancements of QiankunNet, analyzes its successful applications in molecular systems, solid-state materials and strongly correlated systems, and discusses the potential value and future directions of this field in interdisciplinary research.

     

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