局部密度近似
杂质
电子结构
物理
电子
形式主义(音乐)
自旋密度
凝聚态物理
极限(数学)
密度泛函理论
原子物理学
量子力学
数学
数学分析
艺术
视觉艺术
音乐剧
作者
I. V. Solovyev,P. H. Dederichs,В. И. Анисимов
出处
期刊:Physical review
日期:1994-12-15
卷期号:50 (23): 16861-16871
被引量:705
标识
DOI:10.1103/physrevb.50.16861
摘要
We propose an energy functional for localized electron systems that corresponds to the constrained-local-density approximation (LDA) but includes some corrections for spin and orbital polarization to take Hund's first and second rules into account. The discontinuity of the one-electron potential known for an exact density functional can be easily incorporated in LDA in the scope of our formalism. Applications of the method to the electronic structure and configurational stability of d impurities in Rb are presented.
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