论文标题
球体对称密度和氢分子的潜力
Spherically symmetric density and potential of a hydrogen molecule
论文作者
论文摘要
使用氢分子作为测试系统，我们演示了如何根据新密度功能理论（DFT）的形式来计算有效电位，其中基本变量是一组球体平均密度而不是总密度，而不是传统DFT中使用的总密度。有效的电势可以将外部电势，核库仑电势替换在schrödinger中，例如微分方程，以获得系统的球体平均电子密度。在新方法中，而不是一个三维低对称方程式中，必须求解与系统中有原子一样多的球形对称方程。
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities instead of the total density, used in the traditional DFT. The effective potential together the external potential, nuclear Coulomb potential, can be substituted in the Schrödinger like differential equation to obtain the spherically averaged electron density of the system. In the new method instead of one three-dimensional low symmetry equation one has to solve as many spherically symmetric equations as there are atoms in the system.
