【摘要】 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，计算结果与用其他理论计算得到的结果符合的很好更多还原

【Abstract】 Develops a kind of 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 calculating result shows that the energy coincides well with result of other theory.更多还原