传统单电子近似计算法的局限性

Limitations of Conventional One-electron Approximation Methods

在密度泛函理论的基础上 ,通过理论分析和实际计算三个双原子团簇 ,证明传统单电子近似计算法只能得到扩展的和绝对局域化的两类“无相互作用单电子” 。

Based on the density functional theory,by theoretic analysis and detail calculating of three bi atom clusters,we show that only tow kinds of non interacting electrons,spread and absolutely localized,can be obtained in a conventional one electron approximation calculation.Brief discussion is given to how the limitations above will affect the result.