期刊
PHYSICAL REVIEW LETTERS
卷 99, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.99.240402
关键词
-
A local Schrodinger equation (LSE) method is proposed for solving the Schrodinger equation (SE) of general atoms and molecules without doing analytic integrations over the complement functions of the free ICI (iterative-complement-interaction) wave functions. Since the free ICI wave function is potentially exact, we can assume a flatness of its local energy. The variational principle is not applicable because the analytic integrations over the free ICI complement functions are very difficult for general atoms and molecules. The LSE method is applied to several 2 to 5 electron atoms and molecules, giving an accuracy of 10(-5) Hartree in total energy. The potential energy curves of H-2 and LiH molecules are calculated precisely with the free ICI LSE method. The results show the high potentiality of the free ICI LSE method for developing accurate predictive quantum chemistry with the solutions of the SE.
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