给出应用于纳米晶粒生长的动力学蒙特卡罗模型，并对模拟方法做了细致的讨论。
A lattice kinetic Monte Carlo model for nano-crystal growth is presented and discussed in detail.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
第二章我们介绍了最大熵方法，它可以和量子蒙特卡罗模拟混合使用来研究系统的动力学性质。
In Chapter 2 we introduce the Maximum Entropy Method which can be used in combination with the QMC simulations to study the dynamical properties.
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