期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 103, 期 5, 页码 493-499出版社
WILEY
DOI: 10.1002/qua.20580
关键词
Hartree-Fock; absolute minimum; generalized simulated annealing; electronic structure; stochastic Hartree-Fock algorithm
A stochastical algorithm to investigate the real closed-shell Hartree-Fock problem is proposed. The approach is based on a global optimization method, the generalized simulated annealing. We tested this methodology by determining the Hartree-Fock ground state of the H-2, LiH, BH, Li-2, OH-, FH, CO, N-2, BeH2, CH2, H2O, NH3, HCHO, CH, molecular systems using minimal, double-zeta, and triple-zeta bases. The main characteristic of this method is that it enables mapping the electronic hypersurface to find minima with the guarantee of finding the absolute minimum of the functional in focus. (c) 2005 Wiley Periodicals, Inc.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据