期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 29, 页码 16467-16481出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp02564j
关键词
-
资金
- Elite Study Program Biological Physics'' of the Elite Network of Bavaria
- DFG [SFB 840]
- Bavarian State Ministry of Science, Research, and the Arts
- Bavarian Polymer Institute
- Israel Science Foundation
- historical generosity of the Perlman family
The exact energy functional of density functional theory (DFT) is well known to obey various constraints. Three conditions that must be obeyed by the exact energy functional, but may or may not be obeyed by approximate ones, are often pointed out as important in general and for accurate computation of spectroscopic observables in particular. These are: (1) piecewise linearity as a function of the fractional particle number, (2) freedom from one-electron self-interaction, and (3) for a finite system, the functional derivative with respect to the density results in an asymptotic -1/rpotential (in Hartree atomic units), whereris the distance from the system center. In this overview, we explain what these conditions are, what they address, and why each one is of importance for spectroscopy. We then show, using specific examples from the literature, that these three properties are related, but are not equivalent and need to be assessed individually.
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