arXiv:2601.07583cond-mat.str-elcs.LG2026-01被引 1

用机器学习预测电子力,高效模拟量子材料非平衡相变。

Machine learning nonequilibrium phase transitions in charge-density wave insulators

  • 用神经网络直接从晶格构型预测局部电子力,跳过耗时的格林函数计算。
  • 模拟结果与精确方法一致,计算速度提升数个数量级。
  • 适合研究强关联电子系统中电压驱动的相变动力学。

非平衡电子力在电压驱动相变中起核心作用,但其在动力学模拟中的计算成本极高。本文提出一种机器学习框架,用于绝热晶格动力学与非平衡电子的耦合模拟,以霍尔斯坦模型中栅压诱导的电荷密度波绝缘体到金属的相变为例。尽管精确电子力可通过非平衡格林函数(NEGF)计算获得,但其高昂的计算代价使得长时间动力学模拟难以实现。通过利用电子响应的局域性,我们训练神经网络,直接从晶格构型预测瞬时局部电子力,从而在时间演化中避免重复进行NEGF计算。结合布朗运动,所得到的机器学习力场能定量再现由完整NEGF模拟获得的畴壁运动和非平衡相变动力学,同时实现数量级的计算效率提升。结果表明,直接力学习是模拟驱动量子材料中非平衡晶格动力学的一种高效且准确的方法。

原文摘要 · Abstract (English)

Nonequilibrium electronic forces play a central role in voltage-driven phase transitions but are notoriously expensive to evaluate in dynamical simulations. Here we develop a machine learning framework for adiabatic lattice dynamics coupled to nonequilibrium electrons, and demonstrate it for a gating induced insulator to metal transition out of a charge density wave state in the Holstein model. Although exact electronic forces can be obtained from nonequilibrium Green's function (NEGF) calculations, their high computational cost renders long time dynamical simulations prohibitively expensive. By exploiting the locality of the electronic response, we train a neural network to directly predict instantaneous local electronic forces from the lattice configuration, thereby bypassing repeated NEGF calculations during time evolution. When combined with Brownian dynamics, the resulting machine learning force field quantitatively reproduces domain wall motion and nonequilibrium phase transition dynamics obtained from full NEGF simulations, while achieving orders of magnitude gains in computational efficiency. Our results establish direct force learning as an efficient and accurate approach for simulating nonequilibrium lattice dynamics in driven quantum materials.

机器学习量子材料相变模拟

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