期刊
CHEMICAL PHYSICS LETTERS
卷 406, 期 4-6, 页码 318-320出版社
ELSEVIER
DOI: 10.1016/j.cplett.2005.03.024
关键词
-
The explicit E-[2][P] functional is presented, where E-[2] is the second order Moller-Plesset correlation energy and P is the standard Hartree-Fock density matrix. The ideas leading to this functional are implicit in previous studies, but the significance of its existence has not yet been sufficiently emphasized and its simple explicit form has not been presented. With the proposed functional one may obtain the correlation energy in the absence of molecular orbitals, knowing merely the density matrix. This may further facilitate linear scaling computation of the correlation energy. (c) 2005 Elsevier B.V. All rights reserved.
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