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Maximum Entropy and the Variational Method in Statistical Mechanics: an Application to Simple Fluids

机译:最大熵和统计力学中的变分法:a   应用于简单流体

摘要

We develop the method of Maximum Entropy (ME) as a technique to generateapproximations to probability distributions. The central results consist in (a)justifying the use of relative entropy as the uniquely natural criterion toselect a "best" approximation from within a family of trial distributions, and(b) to quantify the extent to which non-optimal trial distributions are ruledout. The Bogoliuvob variational method is shown to be included as a specialcase. As an illustration we apply our method to simple fluids. In a first useof the ME method the "exact" canonical distribution is approximated by that ofa fluid of hard spheres and ME is used to select the optimal value of thehard-sphere diameter. A second, more refined application of the ME methodapproximates the "exact" distribution by a suitably weighed average overdifferent hard-sphere diameters and leads to a considerable improvement inaccounting for the soft-core nature of the interatomic potential. As a specificexample, the radial distribution function and the equation of state for aLennard-Jones fluid (Argon) are compared with results from molecular dynamicssimulations.
机译:我们开发了最大熵(ME)方法作为一种生成概率分布近似值的技术。中心结果在于(a)合理地使用相对熵作为唯一自然标准,以从一系列试验分布中选择“最佳”近似值;以及(b)量化排除非最佳试验分布的程度。 Bogoliuvob变分方法已显示为特例。作为说明,我们将我们的方法应用于简单流体。在ME方法的首次使用中,“精确”的正态分布由硬球体的流体所近似,ME用于选择硬球体直径的最佳值。 ME方法的第二种更完善的应用是通过适当加权的平均不同超硬球体直径来近似“精确”分布,并导致对原子间电势的软核性质的考虑得到显着改善。作为一个具体示例,将朗纳-琼斯流体(Argon)的径向分布函数和状态方程与分子动力学模拟的结果进行了比较。

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  • 年度 2007
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  • 原文格式 PDF
  • 正文语种 {"code":"en","name":"English","id":9}
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