38原子Lennard-Jones团簇的相变II：在分子动力学和微正则中平衡和动力学性质的平行回火研究
Phase changes in 38 atom Lennard-Jones clusters. II: A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical
摘要：
采用微正则系综和分子动力学系综中的并行回火蒙特卡罗方法研究了38原子Lennard-Jones团簇。提出了一种新的蒙特卡罗算法，该算法对系统的分子动力学系综进行了严格的采样，系统的总能量、线动量和角动量均为常数。通过将平行回火技术与分子动力学方法相结合，我们发展了一种混合方法，克服了准遍历性，并从Monte Carlo和分子动力学模拟中提取了平衡和动力学性质。研究了LJ $_{38}$的热力学、结构和动力学性质，包括热曲线、扩散常数和最大李雅普诺夫指数。通过比较遍历模拟与早期分子动力学模拟的结果，说明了在分子动力学模拟中确保遍历性的重要性。
英文摘要：
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble for a system at constant total energy, linear and angular momenta. By combining the parallel tempering technique with molecular dynamics methods, we develop a hybrid method to overcome quasi-ergodicity and to extract both equilibrium and dynamical properties from Monte Carlo and molecular dynamics simulations. Several thermodynamic, structural and dynamical properties are investigated for LJ$_{38}$, including the caloric curve, the diffusion constant and the largest Lyapunov exponent. The importance of insuring ergodicity in molecular dynamics simulations is illustrated by comparing the results of ergodic simulations with earlier molecular dynamics simulations.
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