Gaussian finite-element mixed-basis method for electronic structure calculations
Gaussian finite-element mixed-basis method for electronic structure calculations
复制标题
电子结构计算的高斯有限元混合基方法
DOI：
10.1103/physrevb.71.035113
复制
发表时间：
2005
影响因子：
3.7
通讯作者：
S. Hyodo
中科院分区：
文献类型：
--
作者：
Shunsuke Yamakawa;S. Hyodo
在密度泛函理论的分子电子态计算中，引入有限元（FE）函数作为一种完全灵活的基函数来表示波函数. FE基函数最大的缺点是对核心电子的计算量过大，这一缺点阻碍了FE基函数的广泛应用，为了克服这一缺点，提出了Gaussian-FE混合基方法。与高斯基函数的合作被用来表示原子核周围的电子波函数的急剧变化的部分。基于一组小分子的计算结果，证实了使用高斯基函数的FE基函数的增强允许我们采用粗均匀网格，并减少对FE节点位置和原子位置的相对配置的依赖性。这些特点是理想的进行全电子计算的多原子分子在三维笛卡尔坐标，同时保持灵活性的FE基函数。
As a fully flexible basis function, the finite element (FE) function was introduced for the representation of the wave function in the molecular electronic state calculation within the density functional theory. The most serious disadvantage, which hindered the extensive application of the FE basis function, was the excessive computational cost for the representation of the core electron. In order to reduce this deficiency, the Gaussian-FE mixed basis method was proposed. The cooperation with Gaussian basis functions was utilized for representing the steeply varying part of the electronic wave function around the nuclei. Based on the results of the calculations for a set of small molecules, it was confirmed that the augmentation of the FE basis function using the Gaussian basis function allowed us to adopt a coarse uniform grid, and reduce the dependency on the relative configuration of FE nodal positions and atomic positions. These features were desirable to carry out the all-electron calculations of polyatomic molecules in the three-dimensional Cartesian coordinates while conserving the flexibility of the FE basis function.
影响因子：
3
作者：
CLARK, T;CHANDRASEKHAR, J;SCHLEYER, PV
通讯作者：
SCHLEYER, PV