高级检索

凝聚态多体电子结构的深度学习计算

Deep learning calculation for many-body electronic structure in condensed matter

  • 摘要: 精确求解多体电子结构是理解与预测材料物理性质的关键科学挑战,而传统计算方法长期受限于精度与效率的矛盾。文章介绍了一种融合深度学习与量子蒙特卡罗的计算方法。该方法利用深度神经网络构建高表达能力、可系统性改进的多体波函数拟设,并结合变分蒙特卡罗方法进行优化,以逼近多电子薛定谔方程的精确解。研究结果表明,该方法不仅能够统一、高精度地处理分子和周期性固体中的各类物理情景,在处理强关联拓扑物态方面也展现出独特优势。深度学习量子蒙特卡罗方法为深入理解凝聚态现象、高精度预测材料性质,乃至发现新奇量子物态提供了一个强有力的手段,开辟了凝聚态物理研究的新方向。

     

    Abstract: The accurate solution of the many-body electronic structure problem is a key scientific challenge for understanding and predicting the physical properties of materials. Traditional computational methods, however, have long been constrained by a fundamental trade-off between accuracy and efficiency. This review introduces an emerging first-principles computational approach that integrates deep learning with quantum Monte Carlo methods. Its core principle is to construct highly expressive and systematically improvable many-body wavefunction ansatzes using deep neural networks. These wavefunctions are then optimized via the variational Monte Carlo method to approximate the exact solution of the many-electron Schrödinger equation. Results have shown that this method can treat diverse physical systems, including both molecules and periodic solids, in a unified and highly accurate manner. Moreover, it demonstrates unique advantages in tackling strongly correlated topological phases. The deep learning quantum Monte Carlo method provides a powerful and versatile approach for understanding condensed matter phenomena, predicting material properties with high-precision, and discovering novel quantum phases of matter, thus opening a new avenue in condensed matter physics.

     

/

返回文章
返回