Must Kohn-Sham oscillator strengths be accurate at threshold?

被引：5

作者：

Yang, Zeng-hui ^{[1
]}

van Faassen, Meta ^{[2
]}

Burke, Kieron ^{[1
]}

机构：

[1] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

[2] Vrije Univ Amsterdam, Dept Theoret Chem, Fac Sci, NL-1081 HV Amsterdam, Netherlands

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 11期

关键词：

DENSITY-FUNCTIONAL-THEORY; EXCHANGE-CORRELATION POTENTIALS; CROSS-SECTIONS; SYSTEMS; ENERGY;

D O I：

10.1063/1.3222638

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The exact ground-state Kohn-Sham (KS) potential for the helium atom is known from accurate wave function calculations of the ground-state density. The threshold for photoabsorption from this potential matches the physical system exactly. By carefully studying its absorption spectrum, we show the answer to the title question is no. To address this problem in detail, we generate a highly accurate simple fit of a two-electron spectrum near the threshold, and apply the method to both the experimental spectrum and that of the exact ground-state Kohn-Sham potential. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3222638]

引用

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