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揭示杂化泛函背后的物理学原理。

Unveiling the Physics Behind Hybrid Functionals.

作者信息

Śmiga Szymon, Constantin Lucian A

机构信息

Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, 87-100 Toruń, Poland.

Center for Biomolecular Nanotechnologies@UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE), Italy.

出版信息

J Phys Chem A. 2020 Jul 9;124(27):5606-5614. doi: 10.1021/acs.jpca.0c04156. Epub 2020 Jun 29.

Abstract

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.

摘要

我们表明,精确的交换-相关杂化泛函能给出非常符合物理实际的优化有效相关势,能够正确描述原子和分子的量子振荡。基于此分析以及对半局域交换和相关泛函之间误差抵消的理解,我们提出了一个非常简单的、与密度泛函理论的精确交换兼容的半局域相关势模型,该模型在电荷密度和轨道能量方面表现出色。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b0a1/7590981/4dc244f4a4fb/jp0c04156_0001.jpg

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