动能
密度矩阵
物理
能量(信号处理)
哈特里-福克法
电子相关
势能
电子
原子物理学
量子力学
电子密度
量子
作者
Chengteh Lee,Weitao Yang,Robert G. Parr
出处
期刊:Physical review
日期:1988-01-15
卷期号:37 (2): 785-789
被引量:91962
标识
DOI:10.1103/physrevb.37.785
摘要
A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree-Fock density matrix, is restated as a formula involving the density and local kinetic-energy density. On insertion of gradient expansions for the local kinetic-energy density, density-functional formulas for the correlation energy and correlation potential are then obtained. Through numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, it is demonstrated that these formulas, like the original Colle-Salvetti formulas, give correlation energies within a few percent.
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