期刊
JOURNAL OF CHEMICAL PHYSICS
卷 149, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5051455
关键词
-
资金
- National Science Foundation CAREER program [CHE-1149968]
We present a non-decomposable approximation for the non-additive non-interacting kinetic energy (NAKE) for covalent bonds based on the exact behavior of the von Weizsacker (vW) functional in regions dominated by one orbital. This covalent approximation (CA) seamlessly combines the vW and the Thomas-Fermi functional with a switching function of the fragment densities constructed to satisfy exact constraints. It also makes use of ensembles and fractionally occupied spin-orbitals to yield highly accurate NAKE for stretched bonds while outperforming other standard NAKE approximations near equilibrium bond lengths. We tested the CA within Partition-Density Functional Theory (P-DFT) and demonstrated its potential to enable fast and accurate P-DFT calculations. Published by AIP Publishing.
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