A DENSITY FUNCTIONAL FOR THE CORRELATION-ENERGY, DEDUCED IN THE FRAMEWORK OF THE CORRELATION FACTOR APPROACH

被引:45
|
作者
MOSCARDO, F
SANFABIAN, E
机构
[1] Departamento de Quimica Fisica, Universidad de Alicante, Alicante
关键词
D O I
10.1002/qua.560400105
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
An approximate density functional is deduced from a wave function within the correlation factor method. The new functional does not include terms depending on the gradient of the density, but shows the simplicity of local density functionals without spin polarization. However, it includes correctly the inhomogeneity effects and, also, the nonlocal nature of an electronic system. The approach adopted here stresses the goodness of the expression taken by Colle and Salvetti for building a correlation factor and, at the same time, allows us to gain light on the nature of the deficiencies of those functionals obtained, up to now, from the perspective of the Hohenberg and Kohn theorem.
引用
收藏
页码:23 / 32
页数:10
相关论文
共 50 条