Electronic state calculation of hydrogen in metal clusters based on Gaussian–FEM mixed basis function
Electronic state calculation of hydrogen in metal clusters based on Gaussian–FEM mixed basis function
复制标题
基于Gaussian-FEM混合基函数的金属团簇中氢电子态计算
DOI：
10.1016/s0925-8388(03)00353-0
复制
发表时间：
2003
影响因子：
6.2
通讯作者：
S. Hyodo
中科院分区：
文献类型：
--
作者：
Shunsuke Yamakawa;S. Hyodo
提出了高斯基函数与有限元基函数相结合的电子态计算。明确考虑晶界影响的电子态计算很好地再现了金属材料中氢的特性。由于对任意边界条件的高度适用性，有限元法是一种可能的技术。然而，由于电子的波函数在原子核附近发生显着变化，因此必须采取大量的有限元节点。这一事实意味着有限元法预计需要很高的计算成本。我们期望高斯-有限元混合基函数方法同时满足任意边界条件的适用性并描述急剧变化的电子分布。给出了在没有外场的情况下 H2、AlH 和 Al2 双原子分子以及 Al4H 团簇的电子态计算结果。
The electronic state calculation combining Gaussian basis functions with finite element method (FEM) basis functions is presented. The electronic state calculation explicitly accounting for the effect of grain boundaries reproduces well the characteristics of hydrogen in metal materials. FEM is one possible technique because of the high applicability to arbitrary boundary conditions. However, since the wave function of an electron significantly changes near the nucleus, a large number of nodal points of FEM must be taken. This fact means that FEM is expected to require high computational costs. We expect that Gaussian–FEM mixed basis function method simultaneously satisfies the applicability to arbitrary boundary conditions and describes the steeply changing electron distribution. Results are presented for the electronic state calculation of H2, AlH and Al2diatomic molecules and Al4H cluster without external fields.