用神经网络精准预测分数量子霍尔系统的密度矩阵,精度高且参数少。
Representability-Aware Neural Networks for Reduced Density Matrices: Application to Fractional Chern Insulators

- 构建可插值的神经网络框架,内置可表示性约束条件。
- 在6×6网格上预测能量误差仅0.104 meV,精度达98.94%-98.96%。
- 相比传统方法参数量减少95%以上,适合大规模量子系统模拟。
我们提出一种具备可表示性感知与可插值能力的神经网络框架,用于预测双粒子约化密度矩阵(2-RDM)。该网络通过架构和损失函数嵌入部分可表示性条件,可在不同动量网格上运行,实现跨网格的可表示性条件评估,称为插值可表示性条件。该框架既可用于从少量动量点的精确结果插值预测大网格上的2-RDM,也可作为变分2-RDM泛函,在任意网格上通过能量最小化优化。我们将该方法应用于扭曲双层MoTe₂在一带投影模型中,扭角3.89°、空穴填充2/3的分数陈绝缘体。在12或18个动量点的精确对角化(ED)2-RDM数据上训练六种神经网络结构,最优为残差多层感知机,其在6×6网格上预测2-RDM的准确率高达97.07%-98.18%,但能量比ED基态高77.353 meV。随后在多个网格(包括6×6)上进行变分优化,得到6×6网格能量仅比ED低0.104 meV,同时保持98.94%-98.96%的精度。相较传统边界点半定规划方法(能量低5.560 meV,精度96.40%-98.94%),神经网络以不到1/20的参数量实现了更高能量精度和相近的矩阵精度。最终,我们在变分优化中引入48点对称网格,预测了该网格下的多体基态能量与量子度量。
原文摘要 · Abstract (English)
We develop a representability-aware and interpolable neural network (NN) framework for predicting two-particle reduced density matrices (2-RDMs). The NN incorporates a subset of representability conditions through its architecture and loss function, and can operate on different momentum meshes, enabling evaluating the representability conditions across multiple meshes, which we call interpolated representability condition. The framework can be used either to predict 2-RDMs on large momentum meshes by interpolating exact results from small meshes, or as a variational 2-RDM ansatz optimized by energy minimization on arbitrary meshes. We apply this approach to the fractional Chern insulator in the one-band projected model of twisted bilayer MoTe$_2$ at twist angle $3.89^\circ$ and hole filling $2/3$. Trained on exact-diagonalization (ED) 2-RDMs from meshes with $12$ or $18$ momentum points using six different NN architectures, the best NN is the residual multilayer perceptron, which predicts the $6\times6$ 2-RDM with $97.07\%-98.18\%$ accuracy relative to the ED 2-RDM but predicts an energy $77.353$ meV above ED ground-state energy. We then variationally optimize the NN on several meshes including $6\times6$, predicting a $6\times 6$ energy of just $0.104$ meV below ED while maintaining $98.94\%-98.96\%$ accuracy. Compared with the conventional boundary-point semidefinite programming, which gives an energy $5.560$ meV below ED with $96.40\%-98.94\%$ accuracy, the NN achieves a more accurate energy and similar accuracy while using only less than 1/20 as many parameters. Eventually, we add a symmetric mesh of $48$ momentum points to the variational optimization of the NN, and provide a prediction of the many-body ground-state energy and the many-body quantum metric on that mesh.
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