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Structural searches using isopointal sets as generators: Densest packings for binary hard sphere mixtures

机译:使用等点集作为生成器的结构搜索:二元硬球混合物的最密堆积

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Algorithms to search for crystal structures that optimize some extensive property (energy, volume, etc) typically make use of random particle reorganizations in the context of one or more numerical techniques such as simulated annealing, genetic algorithms or biased random walks, applied to the coordinates of every particle in the unit cell, together with the cell angles and lengths. In this paper we describe the restriction of such searches to predefined isopointal sets, breaking the problem into countable sub-problems which exploit crystal symmetries to reduce the dimensionality of the search space. Applying this method to the search for maximally packed mixtures of hard spheres of two sizes, we demonstrate that the densest packed structures can be identified by searches within a couple of isopointal sets. For the A 2B system, the densest known packings over the entire tested range 0.2 < r_A/r_B < 2.5, including some improvements on previous optima, can all be identified by searches within a single isopointal set. In the case of the AB composition, searches of two isopointal sets generate the densest packed structures over the radius ratio range 0.2 < r _A/r_B < 5.0.
机译:寻找优化某些广泛性质(能量,体积等)的晶体结构的算法通常在将一种或多种数值技术(例如模拟退火,遗传算法或有偏随机游动)应用于坐标的情况下,利用随机粒子重组晶胞中每个粒子的数量,以及晶胞角度和长度。在本文中,我们描述了这种搜索对预定义等值集的限制,将问题分解为可数子问题,这些子问题利用晶体对称性来减小搜索空间的维数。将这种方法应用于两种尺寸的硬球的最大堆积混合物的搜索中,我们证明可以通过在两个等点集内进行搜索来识别最密集的堆积结构。对于A 2B系统,在整个测试范围0.2

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