Density-functional theory and atomic multiplet levels

被引：8
|
作者：
Weinert, M. [1 ]
Watson, R.E. [1 ]
Fernando, G.W. [1 ]
机构：
[1] Department of Physics, Brookhaven National Laboratory, Upton, NY 11973, United States
来源：
Physical Review A - Atomic, Molecular, and Optical Physics | 2002年 / 66卷 / 03期
关键词：
Band structure - Electronic density of states - Error analysis - Ground state - Hamiltonians - Magnetic field effects - Probability density function;
D O I：
10.1103/PhysRevA.66.032508
中图分类号：
学科分类号：
摘要：
The multiple splittings obtained from Hund's rules effects for open-shell atomic dnconfigurations were investigated within density functional theory. A number of issues confronting density-functional base theories were addressed. It was demonstrated that any exchange-correlation functional that depended on the charge and spin densities was incapable of describing multiplet effects correctly.
引用
收藏
页码：325081 / 325089
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