按菜单选择彩色噪音恒温器
Colored-noise thermostats à la carte
摘要：
最近，我们已经展示了如何有色噪声朗之万方程可以在分子动力学的上下文中使用作为一种工具，以获得动态轨迹，其属性是定制的，以显示所需的采样功能。在本文中，在回顾了一些分析结果的随机微分方程形成的基础上，我们的方法，我们详细描述了广义朗之万方程恒温器的实施和拟合过程，用于获得最佳参数。我们详细讨论了核量子效应的模拟，并表明，通过仔细选择参数，可以成功地模拟强非谐固体，如氖。为了读者的方便，可以从在线存储库下载恒温器参数库和一些演示代码。
英文摘要：
Recently, we have shown how a colored-noise Langevin equation can be used in the context of molecular dynamics as a tool to obtain dynamical trajectories whose properties are tailored to display desired sampling features. In the present paper, after having reviewed some analytical results for the stochastic differential equations forming the basis of our approach, we describe in detail the implementation of the generalized Langevin equation thermostat and the fitting procedure used to obtain optimal parameters. We discuss in detail the simulation of nuclear quantum effects, and demonstrate that, by carefully choosing parameters, one can successfully model strongly anharmonic solids such as neon. For the reader's convenience, a library of thermostat parameters and some demonstrative code can be downloaded from an on-line repository.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
