期刊
JOURNAL OF MATHEMATICAL CHEMISTRY
卷 49, 期 8, 页码 1810-1821出版社
SPRINGER
DOI: 10.1007/s10910-011-9860-1
关键词
Kinetic energy functionals; Pair density functional theory; Weizsacker functional
资金
- NSERC
- Sharcnet
- Canada Research Chairs
- A.P. Sloan foundation
Further progress in pair-density functional theory (sometimes called 2-DFT) hinges on the development of computationally facile and quantitatively accurate models for the kinetic energy functional. In this paper we perform computational tests for two of the simplest models, the generalized Weizsacker kinetic energy functional and its spin-resolved extension. Both of these models perform very poorly for atoms. The higher-order Weizsacker functionals (based on the three-electron distribution function) perform better, but are still not successful. This suggests that an alternative approach for designing kinetic energy functionals of the pair density is needed.
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