发表机构
Nagoya University; The University of Tokyo（名古屋大学; 东京大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文提出一种结合Wang-Landau反馈的非可逆模拟回火算法，通过温度空间非可逆动力学和多次温度更新加速自由能估计，并在三维Edwards-Anderson自旋玻璃模型中验证其精度和效率。
AI 中文摘要
我们讨论了使用具有Wang-Landau型反馈的模拟回火对复杂系统进行自由能估计的问题。我们表明，在温度空间中引入非可逆动力学以及每步多次温度更新，能显著加速自由能估计的收敛。随后，我们将该算法应用于三维Edwards-Anderson自旋玻璃模型。我们的结果表明，该算法能够精确估计自由能，直至系统尺寸$L \simeq 64$，并且使用估计的自由能进行的后续平衡模拟回火模拟，能够在覆盖自旋玻璃转变温度的宽温度范围内，快速从玻尔兹曼分布中采样。与另一种已知的在线自由能估计算法相比，我们算法的收敛时间随系统尺寸的增长要慢得多。
英文摘要
We discuss free-energy estimation for complex systems using simulated tempering with Wang--Landau-type feedback. We show that introducing nonreversible dynamics in temperature space and multiple temperature updates per step significantly accelerates the convergence of the free-energy estimate. We then apply the algorithm to the three-dimensional Edwards-Anderson spin-glass model. Our results show that the algorithm can precisely estimate the free energy up to a large system size $L \simeq 64$, and that subsequent equilibrium simulated tempering simulations with the estimated free energy can rapidly sample from the Boltzmann distributions over a wide temperature range that covers the spin-glass transition temperature. The convergence time of our algorithm grows much more slowly with system size than that of another known algorithm for on-the-fly free-energy estimation.
Comments9 pages, 5 figures
