The importance of Colle-Salvetti for computational density functional theory
The importance of Colle-Salvetti for computational density functional theory
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DOI：
10.1007/s00214-009-0522-3
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发表时间：
2009-06-01
影响因子：
1.7
通讯作者：
Handy, Nicholas C.
中科院分区：
文献类型：
--
作者：
Handy, Nicholas C.
本报告的目的是显示的重要性，科尔萨尔韦蒂（Theor Chim学报37：329，1975）的文件在现代计算密度泛函理论的发展。为了做到这一点，我们涵盖了以下主题（1）Bright Wilson理解（2）Kohn-Sham方程（3）局域密度交换（4）交换空穴（5）交换的广义梯度近似（Becke和Cohen）（6）左右相关性和动态相关性（7）从Colle-Salvetti论文（8）发展Lee-Yang-Parr动态相关性泛函GGA DFT的早期成功。最后，我们观察到BLYP和OLYP交换相关泛函不是半经验的，这可以解释他们的巨大成功。
The purpose of this presentation is to show the importance of the Colle-Salvetti (Theor Chim Acta 37:329, 1975) paper in the development of modern computational density functional theory. To do this we cover the following topics (1) the Bright Wilson understanding (2) the Kohn-Sham equations (3) local density exchange (4) the exchange-hole (5) generalised gradient approximation for exchange (Becke and Cohen) (6) left-right correlation and dynamic correlation (7) the development of the Lee-Yang-Parr dynamic correlation functional from the Colle-Salvetti paper (8) the early success of GGA DFT. Finally we observe that the the BLYP and OLYP exchange-correlation functionals are not semi-empirical; this may explain their great success.