Toward the description of van der Waals interactions within density functional theory

被引：0
|
作者：
Lein, M
Dobson, JF
Gross, EKU
机构：
[1] Univ Wurzburg, Inst Theoret Phys, D-97074 Wurzburg, Germany
[2] Griffith Univ, Sch Sci, Nathan, Qld 4111, Australia
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 1999年 / 20卷 / 01期
关键词：
van der Waals interaction; density functional theory; correlation energy; adiabatic connection; dynamical response;
D O I：
10.1002/(SICI)1096-987X(19990115)20:1<12::AID-JCC4>3.0.CO;2-U
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
On the basis of the adiabatic connection formula we propose several approximations for the total correlation energy functional, which, in the limit of two separated neutral subsystems, correctly reproduce the van der Waals R-6 behavior. We have calculated the corresponding van der Waals coefficients as well as total correlation energies, thus demonstrating the feasibility of a "seamless" functional. (C) 1999 John Wiley & Sons, Inc.
引用
收藏
页码：12 / 22
页数：11
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