Unveiling the Physics Behind Hybrid Functionals.,The Journal of Physical Chemistry A

当前位置： X-MOL 学术 › J. Phys. Chem. A › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Unveiling the Physics Behind Hybrid Functionals.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-06-17 , DOI: 10.1021/acs.jpca.0c04156
Szymon Śmiga ₁ , Lucian A Constantin _{2,

3}

Affiliation

We show that accurate exchange–correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between semilocal exchange and correlation functionals, we propose a very simple, semilocal correlation potential model compatible with the exact exchange of density functional theory, which performs remarkably well for charge densities and orbital energies.

中文翻译：

揭示混合泛函背后的物理原理。

我们证明，精确的交换相关混合泛函给出了物理上非常优化的有效相关势，能够正确描述原子和分子的量子振荡。基于此分析并在理解半局域交换和相关泛函之间的误差抵消的基础上，我们提出了一个非常简单的半局域相关势模型，与密度泛函理论的精确交换兼容，该模型在电荷密度和轨道能量方面表现得非常好。

更新日期：2020-07-09

点击分享查看原文

点击收藏

阅读更多本刊最新论文