采用多重网格法进行电子结构的计算

THE CALCULATION OF ELECTRON STRUCTURE USING MULTIGRID METHODS

采用多重网格法（ＭＧ） 和对称性理论以及密度泛函理论中著名的ＫｏｈｎＳｈａｍ 方程，开发了一种计算具有一定对称性的原子簇的电子结构的方法，并对Ｈ２ 分子的基态能进行了实际的计算，并与用其他理论计算得到的结果进行了比较。

It develops an approach to calculating electron structure of atom cluster which has some symmetry by using the multigrid method,symmetry theory and famous Kohn Sham equation in density function theory and calculates the ground energy of H 2 molecule.The calculated result shows that the energy coincides well with result of other theory.