用新型神经网络模拟无序巡游磁体的自旋动力学,精度高且可扩展。
Magnetic HIP-NN for spin dynamics in disordered itinerant magnets

- 将自旋旋转不变性融入分层消息传递,学习复杂自旋环境中的有效场
- 准确复现兰道-利夫希茨-吉尔伯特动力学的局域力矩,捕捉热淬火后的非平衡自旋关联演化
- 适合研究强关联、非平衡态磁性系统,可拓展至原子-自旋耦合模拟
我们提出一种磁性扩展的分层相互作用粒子神经网络(mHIP-NN),实现对无序巡游磁体中电子介导自旋动力学的大规模模拟。mHIP-NN 将旋转不变的自旋关联直接嵌入分层消息传递层,使网络能从耦合的几何-自旋环境中学习涌现的磁能景观和有效局域场,同时保持自旋旋转对称性。作为基准应用,我们研究结构无序的 s-d 交换模型,其中有效磁力由瞬时电子结构动态产生,传统精确对角化方法计算成本过高。结果表明,mHIP-NN 能准确再现驱动兰道-利夫希茨-吉尔伯特动力学的局域力矩,并忠实捕捉热淬火后空间自旋关联的非平衡演化。研究证实,具有对称性感知的分层消息传递网络是高效且可扩展的大规模强阻挫巡游自旋系统与非平衡磁动力学模拟框架。更广泛地,由于所学能量泛函对原子坐标和自旋变量均完全可微,该框架也为自旋依赖的原子间势函数及耦合原子-自旋动力学提供了自然基础。
原文摘要 · Abstract (English)
We present a magnetic extension of the Hierarchically Interacting Particle Neural Network (HIP-NN) that enables large-scale simulations of electron-mediated spin dynamics in disordered itinerant magnets. The resulting magnetic HIP-NN (mHIP-NN) incorporates rotationally invariant spin correlations directly into hierarchical message-passing layers, enabling the network to learn emergent magnetic energy landscapes and effective local fields from coupled geometric-spin environments while preserving spin-rotation symmetry. As a benchmark application, we consider structurally disordered itinerant $s$-$d$ exchange models in which the effective magnetic forces arise dynamically from the instantaneous electronic structure and are computationally prohibitive to evaluate using conventional exact-diagonalization-based approaches. We show that mHIP-NN accurately reproduces the local torques governing Landau-Lifshitz-Gilbert dynamics and faithfully captures the nonequilibrium evolution of spatial spin correlations following thermal quenches. Our results establish symmetry-aware hierarchical message-passing networks as an efficient and scalable framework for large-scale simulations of frustrated itinerant spin systems and nonequilibrium magnetic dynamics. More broadly, because the learned energy functional remains fully differentiable with respect to both atomic coordinates and spin variables, the framework also provides a natural foundation for spin-dependent interatomic potentials and coupled atom-spin dynamics.
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