Poulain P, Calvo F, Antoine R, Broyer M, Dugourd Ph
Laboratoire de Spectrométrie Ionique et Moléculaire, UMR 5579, Université Lyon I et CNRS, Villeurbanne, France.
Phys Rev E Stat Nonlin Soft Matter Phys. 2006 May;73(5 Pt 2):056704. doi: 10.1103/PhysRevE.73.056704. Epub 2006 May 17.
The relative performances of different implementations of the Wang-Landau method are assessed on two classes of systems with continuous degrees of freedom, namely, two polypeptides and two atomic Lennard-Jones clusters. Parallel tempering Monte Carlo simulations serve as a reference, and we pay particular attention to the variations of the multiplicative factor f during the course of the simulation. For the systems studied, the Wang-Landau method is found to be of comparable accuracy as parallel tempering, but has significant difficulties in reproducing low-temperature transitions exhibited by the Lennard-Jones clusters at low temperature. Using a complementary order parameter and calculating a two-dimensional joint density of states significantly improves the situation, especially for the notoriously difficult LJ(38) system. However, while parallel tempering easily converges for LJ(31), we have not been able to get data of comparable accuracy with Wang-Landau multicanonical sampling.
在具有连续自由度的两类系统上评估了王-兰道方法不同实现方式的相对性能，这两类系统分别是两条多肽和两个原子的 Lennard-Jones 簇。并行回火蒙特卡罗模拟作为参考，并且我们特别关注模拟过程中乘性因子 f 的变化。对于所研究的系统，发现王-兰道方法与并行回火具有相当的精度，但在重现 Lennard-Jones 簇在低温下表现出的低温转变方面存在重大困难。使用互补序参量并计算二维态联合密度显著改善了这种情况，特别是对于 notoriously difficult 的 LJ(38) 系统。然而，虽然并行回火对于 LJ(31) 很容易收敛，但我们未能通过王-兰道多正则采样获得具有可比精度的数据。
