New algorithm in the basin hopping Monte Carlo to find the global minimum structure of unary and, binary metallic nanoclusters
New algorithm in the basin hopping Monte Carlo to find the global minimum structure of unary and, binary metallic nanoclusters
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DOI：
10.1063/1.2900644
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发表时间：
2008-04-14
影响因子：
4.4
通讯作者：
Lee, Hyuck Mo
中科院分区：
文献类型：
--
作者：
Kim, Hyoung Gyu;Choi, Si Kyung;Lee, Hyuck Mo
对盆地跳跃蒙特卡罗算法进行了修改，以更有效地确定纯金属纳米团簇和二元金属纳米团簇中的全局最小结构。对于纯金属Ag-55纳米团簇，新开发的二次盆地跳跃蒙特卡罗算法的效率是标准盆地跳跃蒙特卡罗算法的3.8倍。对于双金属 Ag42Pd13 纳米团簇，新算法成功地找到了 18.3% 的全局最小结构，尽管标准盆地跳跃蒙特卡罗算法无法实现这一目标。 (C) 2008 年美国物理研究所。
The basin-hopping Monte Carlo algorithm was modified to more effectively determine a global minimum structure in pure and binary metallic nanoclusters. For a pure metallic Ag-55 nanocluster, the newly developed quadratic basin-hopping Monte Carlo algorithm is 3.8 times more efficient than the standard basin-hopping Monte Carlo algorithm. For a bimetallic Ag42Pd13 nanocluster, the new algorithm succeeds in finding the global minimum structure by 18.3% even though the standard basin-hopping Monte Carlo algorithm fails to achieve it. (C) 2008 American Institute of Physics.