A transversing connection between density functionals
A transversing connection between density functionals
复制标题
密度泛函之间的横向联系
DOI：
10.1063/1.1357442
复制
发表时间：
2001
影响因子：
4.4
通讯作者：
K. Hirao
中科院分区：
文献类型：
--
作者：
T. Tsuneda;Muneaki Kamiya;Naoki Morinaga;K. Hirao
通过使用无参数(PFree)交换和单参数渐进(OP)关联，我们确定了动力学泛函、交换泛函和关联泛函之间的横向物理联系。在此基础上，我们研究了Kohn-Sham方法中计算的能量和化学性质如何依赖于泛函的形状。我们发现，除了一个快速变化的密度极限外，泛函的基本条件通过PFree泛函和OP泛函联系在一起。我们还发现xσ=|∇ρσ|/ρσ4/3特定区域的交换泛函形状对计算的性质有很大的影响。
We identified a transversing physical connection between kinetic, exchange, and correlation functionals by using parameter-free (Pfree) exchange and one-parameter progressive (OP) correlation. On the basis of this connection, we investigated how the calculated energies and chemical properties depend on the shape of the functional in the Kohn–Sham scheme. We found that the fundamental conditions of the functionals are connected through Pfree and OP functionals with the exception of a rapidly varying density limit. We also found that the calculated properties are highly affected by the exchange functional shape in particular regions of xσ=|∇ρσ|/ρσ4/3.