arXiv:2510.13866cond-mat.str-elcs.AI2025-10

用FFT加速费米子格点模拟,计算复杂度从O(N³)降到O(N log N)

FFT-Accelerated Auxiliary Variable MCMC for Fermionic Lattice Models: A Determinant-Free Approach with $O(N\log N)$ Complexity

  • 在傅里叶域设计新转移核,利用FFT实现粒子轨迹快速更新
  • 在32×32格点上实现与传统方法相同精度,速度提升显著
  • 适合大规模量子多体系统仿真,推动物理启发生成模型发展

我们提出一种马尔可夫链蒙特卡洛(MCMC)算法,显著加速量子多体系统的模拟。现有方法受限于O(N³)计算复杂度,本方法通过引入辅助变量解耦费米子相互作用,并在傅里叶域构造粒子轨迹的转移核,将转移概率表示为卷积形式,借助快速傅里叶变换(FFT)实现近线性加速。辅助变量具有闭式、可分解的条件分布,支持高效精确的吉布斯采样。我们在基准量子物理问题上验证该算法,在32×32格点模拟中准确复现理论结果,且运行时间仅为传统O(N³)方法的一小部分,实证了N log N量级的标度行为。本工作将长期存在的物理模拟难题转化为机器学习语言,为大规模概率推断提供新工具,并开启物理启发生成模型的新路径。

原文摘要 · Abstract (English)

We introduce a Markov Chain Monte Carlo (MCMC) algorithm that dramatically accelerates the simulation of quantum many-body systems, a grand challenge in computational science. State-of-the-art methods for these problems are severely limited by $O(N^3)$ computational complexity. Our method avoids this bottleneck, achieving near-linear $O(N \log N)$ scaling per sweep. Our approach samples a joint probability measure over two coupled variable sets: (1) particle trajectories of the fundamental fermions, and (2) auxiliary variables that decouple fermion interactions. The key innovation is a novel transition kernel for particle trajectories formulated in the Fourier domain, revealing the transition probability as a convolution that enables massive acceleration via the Fast Fourier Transform (FFT). The auxiliary variables admit closed-form, factorized conditional distributions, enabling efficient exact Gibbs sampling update. We validate our algorithm on benchmark quantum physics problems, accurately reproducing known theoretical results and matching traditional $O(N^3)$ algorithms on $32\times 32$ lattice simulations at a fraction of the wall-clock time, empirically demonstrating $N \log N$ scaling. By reformulating a long-standing physics simulation problem in machine learning language, our work provides a powerful tool for large-scale probabilistic inference and opens avenues for physics-inspired generative models.

量子模拟蒙特卡洛FFT加速费米子系统

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