Surveying a potential energy surface by eigenvector-following
Surveying a potential energy surface by eigenvector-following
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通过特征向量跟踪测量势能面
DOI：
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发表时间：
1997
期刊：
影响因子：
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通讯作者：
D. Wales
中科院分区：
文献类型：
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作者：
J. Doye;D. Wales
我们已经开发了一种方法来搜索势能面，避免了一些与陷入局部极小值的困难。步骤之间直接采取最小值使用特征向量跟踪。探索这个空间的低温大都会蒙特卡罗是一个有用的全球优化工具。这种方法成功地找到了最低能量的二十面体最低的Lennard-Jones集团从随机的初始配置，但不能找到一个合理的时间内的整体最低的困难的情况下，如38原子的Lennard-Jones集团的面心立方截断八面体是最低的能量。然而，通过在更高温度下进行搜索，我们发现了截顶八面体和最低能量二十面体极小值之间的路径。这样的途径可以说明一些结构的转变，通过电子显微镜观察到的支持金属簇。
We have developed a method to search potential energy surfaces which avoids some of the difficulties associated with trapping in local minima. Steps are directly taken between minima using eigenvector-following. Exploration of this space by low temperature Metropolis Monte Carlo is a useful global optimisation tool. This method successfully finds the lowest energy icosahedral minima of Lennard- Jones clusters from random starting configurations, but cannot find the global minimum in a reasonable time for difficult cases such as the 38-atom Lennard-Jones cluster where the face-centred-cubic truncated octahedron is lowest in energy. However, by performing searches at higher temperatures, we have found a pathway between the truncated octahedron and the lowest energy icosahedral minima. Such a pathway may be illustrative of some of the structural transformations that are observed for supported metal clusters by electron microscopy.