四参数解析有效势在原子结构计算中的应用

Four parameters analytical effective potential for atoms

在原子结构的计算中,势函数的选取对计算结果起着非常重要的作用.解析形式的势函数能极大的减小原子结构的计算量.本文提出了一种新的解析有效势,包含四个壳层独立的参数,参数的值通过拟合参数化优化有效势(POEP)方法的数值结果得到.运用该势函数对中性原子进行了计算,通过求解薛定谔方程,得到了电子轨道能和总能,并与Green和POEP方法的结果进行了比较.结果表明新的四参数有效势是一种简单性、适用性、准确性都很高的势函数.

Analytical effective potential for modeling the interaction in an atom reduce the computational effort in electronic structure calculations significantly. A new four parameters analytical effective potential is proposed for atoms Li through Sn, the values of four parameters are shell--independent and obtained by fitting the results of POEP method. At the same time, the orbital energies and the total energies of electrons are obtained by solving the radial Schr(o|¨)dinger equation with new form of potential function. Comparison with the Green's potential function and POEP are made to show the flexibility and accuracy of the present new potential function.