Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA.
J Chem Phys. 2012 Nov 28;137(20):204112. doi: 10.1063/1.4765060.
In the present paper we identify a rigorous property of a number of tempering-based Monte Carlo sampling methods, including parallel tempering as well as partial and infinite swapping. Based on this property we develop a variety of performance measures for such rare-event sampling methods that are broadly applicable, informative, and straightforward to implement. We illustrate the use of these performance measures with a series of applications involving the equilibrium properties of simple Lennard-Jones clusters, applications for which the performance levels of partial and infinite swapping approaches are found to be higher than those of conventional parallel tempering.
在本文中，我们确定了许多基于回火的蒙特卡罗抽样方法的一个严格属性，包括平行回火以及部分和无限交换。基于此属性，我们为这种稀有事件抽样方法开发了多种性能度量，这些度量具有广泛的适用性、信息性和易于实现的特点。我们通过一系列涉及简单 Lennard-Jones 团簇平衡性质的应用来说明这些性能度量的使用，对于这些应用，发现部分和无限交换方法的性能水平高于传统的平行回火方法。
