期刊
EUROPHYSICS LETTERS
卷 70, 期 3, 页码 355-361出版社
E D P SCIENCES
DOI: 10.1209/epl/i2004-10495-7
关键词
-
Van der Waals forces are analyzed in a Density Functional Theory, using a local orbital occupancy formulation and second-order perturbation theory. In this approach, the exchange-correlation energy as well as the van der Waals forces are written as a function of the orbital occupation numbers. We present a detailed discussion of the He-He case and calculate the Density Functional-van der Waals energy of the system. Our analysis also suggests an alternative approach for including van der Waals forces in the local-orbital DFT formulation, namely, to introduce an effective hopping interaction between the orbitals of both atoms. Our results for the He and Ne dimers show the validity and the accuracy of our proposed DFT-van der Waals approach.
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