A Density Functional Study for Hydrogen Bond Energy by Employing Real Space Grids
A Density Functional Study for Hydrogen Bond Energy by Employing Real Space Grids
复制标题
采用真实空间网格的氢键能密度泛函研究
DOI：
10.1246/cl.2000.222
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发表时间：
2000
影响因子：
1.6
通讯作者：
T. Nitta
中科院分区：
文献类型：
--
作者：
Hideaki Takahashi;Takumi Hori;T. Wakabayashi;T. Nitta
为了检验诺贝尔实空间网格法在密度泛函理论（DFT）计算中的效率，计算了水二聚体的氢键能。结果表明，在原子核心附近用双网格增强实空间网格，可以得到真实的水二聚体氢键能曲线。
In order to examine the efficiency of a nobel real space grid method for density functional theory (DFT) calculations, the hydrogen bond energy of the water dimer was computed. It was demonstrated that the real space grid augmented by double grid near the atomic core can yield a realistic hydrogen bond energy curve of the water dimer.