Adjustment of Perdew-Wang exchange functional for describing van der Waals and DNA base-stacking interactions

被引：42

作者：

Kurita, N ^{[1
]}

Inoue, H ^{[1
]}

Sekino, H ^{[1
]}

机构：

[1] Toyohashi Univ Technol, Dept Knowledge Based Informat Engn, Aichi 4418580, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 370卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(03)00083-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In order to accurately describe the van der Waals interaction between rare-gas atoms by the density functional theory, we adjusted the exchange-functional developed by Perdew and Wang (PW). The van der Waals interactions of He, Ne, Ar and Kr dimers were investigated. The results clarified that the adjustment improves the overestimation of the interactions by the original PW exchange-functional, providing the qualitatively accurate trend in van der Waals interactions of He, Ne, Ar and Kr dimers. However, we also found that the adjusted functional for He and Ne underestimates the DNA base-stacking interaction between cytosine monomers. This may indicate that the PW exchange-functional requires a further modification or a van der Waals correction in order to give accurate DNA base-stacking interaction. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：161 / 169

页数：9

共 28 条

[21] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].