用神经网络加速预测大系统关联态的密度矩阵,提升计算效率。
Reduced Density Matrices Through Machine Learning
- 用自注意力与正弦网络直接从动量坐标预测密度矩阵值。
- 在18×18网格上预测配对相关函数,相对精度达93.77%以上。
- 可大幅减少迭代次数,适合大规模强关联体系研究。
n-粒子约化密度矩阵(n-RDMs)在理解关联物态中起核心作用,但对大尺寸强关联系统计算效率低。本文利用神经网络(NN)加速并预测大系统n-RDMs。核心思路是:对于有能隙状态,n-RDMs在布里渊区上通常为光滑函数,具备可插值性,因此可在小系统训练的NN推广至大系统。设计两种模型:(i) 自注意力网络将随机RDM映射为物理态;(ii) 正弦表示网络(SIREN)直接将动量空间坐标映射为RDM值。在三个二维模型上测试:理查森超导模型的配对相关函数、四带排斥模型的平移不变哈特里-福克(HF)1-RDM、半填充霍伯德模型的破对称HF 1-RDM。结果表明,基于6×6动量网格和4个倾斜网格(各含12个动量点)训练的SIREN,可分别以94.29%和93.77%的相对精度预测18×18的配对相关函数。基于6×6与8×8网格训练的网络,作为50×50平移不变及30×30完全破对称允许的HF初始猜测,使迭代次数减少高达91.63%和92.78%。结果表明,基于神经网络的可插值方法在强关联物态研究中具有广阔前景。
原文摘要 · Abstract (English)
$n$-particle reduced density matrices ($n$-RDMs) play a central role in understanding correlated phases of matter, but their calculation is often computationally inefficient for strongly-correlated states at large system sizes. In this work, we use neural network (NN) architectures to accelerate and even predict $n$-RDMs for large systems. Our underlying intuition is that, for gapped states, $n$-RDMs are often smooth functions over the Brillouin zone (BZ) and are therefore interpolable, allowing NNs trained on small-size systems to predict large-size ones. Building on this, we devise two NNs: (i) a self-attention NN that maps random RDMs to physical ones, and (ii) a Sinusoidal Representation Network (SIREN) that directly maps momentum-space coordinates to RDM values. We test the NNs on RDMs in three 2D models: the pair-pair correlation functions of the Richardson model of superconductivity, the translationally-invariant Hartree-Fock (HF) 1-RDM in a four-band repulsive model, and the translation-breaking HF 1-RDM in the half-filled Hubbard model. We find that a SIREN trained on a $6\times 6$ momentum mesh and a SIREN trained on $4$ tilted meshes (each of which has $12$ momentum points) can predict the $18\times 18$ pair-pair correlation function with a relative accuracy of $94.29\%$ and $93.77\%$, respectively. NNs trained on $6\times 6$ and $8\times 8$ meshes provide high-quality initial guesses for $50\times 50$ translation-invariant HF and $30\times 30$ fully translation-breaking-allowed HF, reducing the required number of iterations by up to $91.63\%$ and $92.78\%$, respectively, compared to random initializations. Our results illustrate the potential of NN-based methods for interpolable $n$-RDMs, which might open a new avenue for future research on strongly correlated phases.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。