A proposal of the approximate scheme for calculating the pair density
A proposal of the approximate scheme for calculating the pair density
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DOI：
10.1016/j.physb.2006.03.093
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发表时间：
2007-01-01
影响因子：
2.8
通讯作者：
Higuchi, Katsuhiko
中科院分区：
文献类型：
--
作者：
Higuchi, Masahiko;Higuchi, Katsuhiko
利用约束搜索技术，提出了计算电子对密度的密度泛函方法。由此产生的单粒子方程采取修改的Hartree-Fock方程的形式，其中包含交换相关能函数的动力学贡献作为相关势。借助于动能泛函的标度关系，提出了动能贡献的一种实用形式。(c)2006 Elsevier B. V.保留所有权利。
The density functional scheme for calculating the pair density is presented by means of the constrained-search technique. The resultant single-particle equation takes the form of a modified Hartree-Fock equation, which contains the kinetic contribution of the exchange-correlation energy functional as the correlation potential. A practical form of the kinetic contribution is also proposed with the aid of the scaling relations of the kinetic energy functionals. (c) 2006 Elsevier B.V. All rights reserved.