期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 117, 期 5-6, 页码 781-791出版社
SPRINGER
DOI: 10.1007/s00214-006-0198-x
关键词
crystalline solids; local correlation; MP2; density matrix; lithium hydride
It is shown that a local MP2 approach can be conveniently adopted as a first step towards the post-Hartree-Fock description of crystalline solids. The relation of a new periodic MP2 code (CRYSCOR) to a classical Hartree-Fock program (CRYSTAL) is outlined. As an illustration, the case of LiH, a prototypical ionic crystal, is treated in some detail by analyzing the effect of the perturbative correction on equilibrium geometry, lattice energy and electron distribution (X-ray structure factors, directional Compton profiles), with reference to experimental data.
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