arXiv:2604.11513cond-mat.str-elcs.LG2026-04

用机器学习模拟金属自旋系统的动态行为,可精准预测非平衡态磁结构。

Machine-learning modeling of magnetization dynamics in quasi-equilibrium and driven metallic spin systems

  • 将机器学习力场拓展至自旋系统,融合对称性描述符建模电子交换场。
  • 成功复现三角格子的120°和四面体磁序,捕捉正方格子混合相复杂自旋纹理。
  • 首次实现电压驱动自旋壁运动的高精度预测,适合做自旋电子学多尺度模拟。

我们综述了机器学习(ML)力场方法在大规模朗道-利夫希茨-吉尔伯特(LLG)模拟金属自旋系统中的最新进展。将原本用于量子分子动力学的Behler-Parrinello(BP)ML架构推广至准平衡与受驱金属自旋系统,构建出可扩展、可迁移的模型,能准确捕捉巡游磁体中电子媒介交换场对局部磁环境的复杂依赖。该框架核心是基于群论双谱形式的对称性感知磁描述符。利用这些机器学习力场,LLG模拟真实再现了三角晶格上的典型非共线磁序——如120°态和四面体态,并成功捕获了正方晶格双交换模型在热淬火下产生的混合相中复杂的自旋织构。我们进一步提出广义势理论,将BP形式扩展至包含保守与非保守电子扭矩,使机器学习模型能够从计算成本高昂的非平衡格林函数方法中学习非平衡交换场。该扩展实现了电压驱动自旋壁运动的定量预测,为量子精确、多尺度模拟非平衡自旋动力学及自旋电子功能奠定了基础。

原文摘要 · Abstract (English)

We review recent advances in machine-learning (ML) force-field methods for large-scale Landau-Lifshitz-Gilbert (LLG) simulations of metallic spin systems. We generalize the Behler-Parrinello (BP) ML architecture -- originally developed for quantum molecular dynamics -- to construct scalable and transferable ML models capable of capturing the intricate dependence of electron-mediated exchange fields on the local magnetic environment characteristic of itinerant magnets. A central ingredient of this framework is the implementation of symmetry-aware magnetic descriptors based on group-theoretical bispectrum formalisms. Leveraging these ML force fields, LLG simulations faithfully reproduce hallmark non-collinear magnetic orders -- such as the $120^\circ$ and tetrahedral states -- on the triangular lattice, and successfully capture the complex spin textures emerging in the mixed-phase states of a square-lattice double-exchange model under thermal quench. We further discuss a generalized potential theory that extends the BP formalism to incorporate both conservative and nonconservative electronic torques, thereby enabling ML models to learn nonequilibrium exchange fields from computationally demanding microscopic approaches such as nonequilibrium Green's-function techniques. This extension yields quantitatively accurate predictions of voltage-driven domain-wall motion and establishes a foundation for quantum-accurate, multiscale modeling of nonequilibrium spin dynamics and spintronic functionalities.

自旋动力学机器学习自旋电子学多尺度模拟

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