期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 6, 期 1, 页码 81-90出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct900410j
关键词
-
资金
- Israel Science Foundation
- Gerhard Schmidt Minerva Center for Supra-Molecular Architecture
- Lise Meitner Center for Computational Chemistry
- historical generosity of the Perlman family
- Alexander von Humboldt (AvH) foundation
Noncovalent interactions, of which London dispersion is an important special case, are essential to many fields of chemistry. However, treatment of London dispersion is inherently outside the reach of (semi)local approximations to the exchange-correlation functional as well as of conventional hybrid density functionals based on semilocal correlation. Here, we offer an approach that provides a treatment of both dispersive interactions and the electronic structure within a computationally tractable scheme. The approach is based on adding the leading interatomic London dispersion term via pairwise ion-ion interactions to a suitably chosen nonempirical hybrid functional, with the dispersion coefficients and van der Waals radii determined from first-principles using the recently proposed TS-vdW scheme (Tkatchenko, A.: Scheffler, M. Phys. Rev. Lett. 2009, 102, 073005). This is demonstrated via the important special case of weakly bound metal-phthalocyanine dimers. The performance of our approach is additionally compared to that of the semiempirical M06 functional. We find that both the PBE-hybrid+vdW functional and the M06 functional predict the electronic structure and the equilibrium geometry well, but with significant differences in the binding energy and in their asymptotic behavior.
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