arXiv:2412.11982cond-mat.stat-mechcond-mat.str-el2024-12被引 1

用递归神经网络模拟电荷密度波的演化,高效且可迁移。

Echo State network for coarsening dynamics of charge density waves

  • 构建基于回声状态网络的模型,输入为局域电荷密度波参数。
  • 成功预测电荷密度波在半填充下随时间的演化行为。
  • 模型具对称性约束,适用于不同尺寸晶格的动态模拟。

回声状态网络(ESN)是一种具有稀疏连接隐层的递归神经网络,其训练过程简单,尽管可学习参数有限,仍能有效捕捉复杂模式的时空动态。本文构建一个ESN来模拟半经典霍尔斯坦模型中电荷密度波(CDW)的粗化动力学,该模型在半填充下表现出由调制晶格畸变稳定的棋盘状电子密度调制。ESN的输入是围绕特定格点的有限邻域内局域CDW序参量,输出为该格点下一时刻的预测CDW序。设计中特别考虑了隐层与输入节点间的耦合,以确保晶格对称性被正确纳入模型。由于预测仅依赖于有限区域内的CDW构型,该模型具备可扩展性和可迁移性——在小系统数据上训练的模型可直接用于更大晶格的动力学模拟。本工作为功能电子材料中模式形成的高效动力学建模开辟了新路径。

原文摘要 · Abstract (English)

An echo state network (ESN) is a type of reservoir computer that uses a recurrent neural network with a sparsely connected hidden layer. Compared with other recurrent neural networks, one great advantage of ESN is the simplicity of its training process. Yet, despite the seemingly restricted learnable parameters, ESN has been shown to successfully capture the spatial-temporal dynamics of complex patterns. Here we build an ESN to model the coarsening dynamics of charge-density waves (CDW) in a semi-classical Holstein model, which exhibits a checkerboard electron density modulation at half-filling stabilized by a commensurate lattice distortion. The inputs to the ESN are local CDW order-parameters in a finite neighborhood centered around a given site, while the output is the predicted CDW order of the center site at the next time step. Special care is taken in the design of couplings between hidden layer and input nodes to ensure lattice symmetries are properly incorporated into the ESN model. Since the model predictions depend only on CDW configurations of a finite domain, the ESN is scalable and transferrable in the sense that a model trained on dataset from a small system can be directly applied to dynamical simulations on larger lattices. Our work opens a new avenue for efficient dynamical modeling of pattern formations in functional electron materials.

电荷密度波回声状态网络材料模拟

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