期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 101, 期 5, 页码 599-610出版社
WILEY
DOI: 10.1002/qua.20315
关键词
DFT; functional; Waals; dispersion; structure
The details of a density functional that includes van der Waals (vdW) interactions are presented. In particular we give some key steps of the transition from a form for fully planar systems to a procedure for realistic layered compounds that have planar symmetry only on large-distance scales, and which have strong covalent bonds within the layers. It is shown that the random-phase approximation of that original functional can be replaced by an approximation that is exact at large separation between vdW interacting fragments and seamless as the fragments merge. An approximation to the latter which renders the functional easily applicable and which preserves useful accuracy in both limits and in between is given. We report additional data from applications to forms of graphite, boron nitride, and molybdenum sulfide not reported in our previous communication. (C) 2004 Wiley Periodicals, Inc.
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