Global geometry optimization of small silicon clusters at the level of density functional theory

被引:43
作者
Hartke, B [1 ]
机构
[1] Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
关键词
global geometry optimization; silicon clusters; model potentials;
D O I
10.1007/s002140050332
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
By an application to small silicon clusters Si-N (with N = 4,5,7,10) it is shown that truly global geometry optimization on an ab initio or density functional theory level can be achieved, at a computational cost of approximately 1-5 traditional local optimization runs (depending on cluster size). This extends global optimization from the limited area of empirical potentials into the realm of ab initio quantum chemistry.
引用
收藏
页码:241 / 247
页数:7
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