用于晶格哈密顿量绝热动力学的图神经网络力场 / Graph neural network force fields for adiabatic dynamics of lattice Hamiltonians
1️⃣ 一句话总结
这篇论文提出了一种基于图神经网络的力场模型,它通过简单的局部信息传递和权重共享来保证晶格对称性,从而能高效、精确地对大型关联晶格系统进行大规模动力学模拟,并以Holstein模型为例揭示了电荷密度波有序化的异常缓慢粗化过程。
Scalable and symmetry-consistent force-field models are essential for extending quantum-accurate simulations to large spatiotemporal scales. While descriptor-based neural networks can incorporate lattice symmetries through carefully engineered features, we show that graph neural networks (GNNs) provide a conceptually simpler and more unified alternative in which discrete lattice translation and point-group symmetries are enforced directly through local message passing and weight sharing. We develop a GNN-based force-field framework for the adiabatic dynamics of lattice Hamiltonians and demonstrate it for the semiclassical Holstein model. Trained on exact-diagonalization data, the GNN achieves high force accuracy, strict linear scaling with system size, and direct transferability to large lattices. Enabled by this scalability, we perform large-scale Langevin simulations of charge-density-wave ordering following thermal quenches, revealing dynamical scaling and anomalously slow sub--Allen--Cahn coarsening. These results establish GNNs as an elegant and efficient architecture for symmetry-aware, large-scale dynamical simulations of correlated lattice systems.
用于晶格哈密顿量绝热动力学的图神经网络力场 / Graph neural network force fields for adiabatic dynamics of lattice Hamiltonians
这篇论文提出了一种基于图神经网络的力场模型,它通过简单的局部信息传递和权重共享来保证晶格对称性,从而能高效、精确地对大型关联晶格系统进行大规模动力学模拟,并以Holstein模型为例揭示了电荷密度波有序化的异常缓慢粗化过程。
源自 arXiv: 2603.02039