标题
作者
作者:Liao, LG (Liao, Longguang)[1 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2 ]; Cao, ZX (Cao, Zexian)[3 ]; Yang, XB (Yang, Xiao-Bao)[1,2 ]
期刊信息
摘要
An effective indexing scheme for clusters that enables fast structure comparison and congruence check is desperately desirable in the field of mathematics, artificial intelligence, materials science, etc. Here we introduce the concept of minimum vertex-type sequence for the indexing of clusters on square lattice, which contains a series of integers each labeling the vertex type of an atom. The minimum vertex-type sequence is orientation independent, and it builds a one-to-one correspondence with the cluster. By using minimum vertex-type sequence for structural comparison and congruence check, only one type of data is involved, and the largest amount of data to be compared is n pairs, n is the cluster size. In comparison with traditional coordinate-based methods and distance-matrix methods, the minimum vertex-type sequence indexing scheme has many other remarkable advantages. Furthermore, this indexing scheme can be easily generalized to clusters on other high-symmetry lattices. Our work can facilitate cluster indexing and searching in various situations, it may inspire the search of other practical indexing schemes for handling clusters of large sizes.
关键词
KeyWords Plus:CRYSTAL-STRUCTURE PREDICTION; SIMPLE METAL-CLUSTERS; GEOMETRY OPTIMIZATION; GENETIC ALGORITHMS; GLOBAL MINIMUM; SEARCH; PRINCIPLES; SURFACE; PHYSICS; MODELS
作者信息
通讯作者地址:Yang, XB (通讯作者)
 | South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. |
| South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China. |
地址:
电子邮件地址:scxbyang@scut.edu.cn
出版商
类别分类
研究方向:Science & Technology - Other Topics
Web of Science 类别:Multidisciplinary Sciences