期刊
JOURNAL OF CHEMICAL PHYSICS
卷 153, 期 21, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0029084
关键词
-
资金
- Netherlands Organisation for Scientific Research under Vici Grant [724.017.001]
- European Research Council under H2020/ERC Consolidator Grant corr-DFT [648932]
- H2020/MSCA-IF SCP-Disorder [797247]
- Rubicon project - Netherlands Organisation for Scientific Research (NWO) [019.181EN.026]
- European Research Council (ERC) [648932] Funding Source: European Research Council (ERC)
We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the MOller-Plesset perturbation theory. We first focus on the H atom, both in the spin-polarized and the spin-unpolarized cases, reporting numerical and analytical results. In particular, we derive an asymptotic equation that turns out to have simple analytical solutions for certain channels. The asymptotic H atom solution for the spin-unpolarized case is then shown to be variationally optimal for the many-electron spin-restricted closed-shell case, providing expressions for the large coupling-strength density functionals up to the third leading order. We also analyze the H-2 molecule and the uniform electron gas.
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