Perspective on “Self-consistent equations including exchange and correlation effects”
Perspective on “Self-consistent equations including exchange and correlation effects”
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DOI：
10.1007/978-3-662-10421-7_30
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发表时间：
2000-02
影响因子：
1.7
通讯作者：
E. Baerends
中科院分区：
文献类型：
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作者：
E. Baerends
Kohn和Sham （KS）的论文之所以重要，至少有两个原因。首先，它是密度泛函计算实用方法的基础。其次，它赋予了化学和物理一个独立的粒子模型，具有非常吸引人的特点。正如KS论文的标题所表达的那样，相关效应被包括在单电子方程的水平上，它的实际优势经常被强调。一个不太被广泛认识的含义是，KS分子轨道模型在物理上是有充分根据的，并且比Hartree-Fock模型有一定的优势。它为化学中分子轨道的理论解释和预测提供了良好的基础。
The paper by Kohn and Sham (KS) is important for at least two reasons. First, it is the basis for practical methods for density functional calculations. Second, it has endowed chemistry and physics with an independent particle model with very appealing features. As expressed in the title of the KS paper, correlation effects are included at the level of one-electron equations, the practical advantages of which have often been stressed. An implication that has been less widely recognized is that the KS molecular orbital model is physically well-founded and has certain advantages over the Hartree–Fock model. It provides an excellent basis for molecular orbital theoretical interpretation and prediction in chemistry.