论文标题
以自适应冷却速率进行模拟退火
Simulated Annealing with Adaptive Cooling Rates
论文作者
论文摘要
作为最强大的全球优化方法之一，模拟退火引起了很大的关注，许多变化试图改善冷却时间表。本文介绍了模拟退火的一种变体，该变体可用于优化原子结构，并利用系统的统计机械性能，在优化过程中正面确定，以适应控制冷却速率。当应用于Lennard-Jones簇时，自适应冷却方法比经典的模拟退火更有效地计算效率。对于25--40个原子的簇，效率的提高约为两个因子，并且随系统的大小而改善。
As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that is useful for optimizing atomistic structures, and makes use of the statistical mechanical properties of the system, determined on the fly during optimization, to adaptively control the cooling rate. The adaptive cooling approach is demonstrated to be more computationally efficient than classical simulated annealing, when applied to Lennard-Jones clusters. This increase in efficiency is approximately a factor of two for clusters with 25--40 atoms, and improves with the size of the system.
