An interaction energy decomposition approach for the supermolecule density functional theory calculations
An interaction energy decomposition approach for the supermolecule density functional theory calculations
复制标题
超分子密度泛函理论计算的相互作用能分解方法
DOI：
10.1063/1.1635351
复制
发表时间：
2003
影响因子：
4.4
通讯作者：
Christopher E. Seversen
中科院分区：
文献类型：
--
作者：
S. M. Cybulski;Christopher E. Seversen
提出了一种对密度泛函理论计算得到的超分子相互作用能进行分区的方法。探索性计算Ar2揭示了几个常用的相关泛函的严重缺点。交换函数也存在问题，导致远距离的非物理行为。这些发现清楚地表明了一些常用泛函的局限性。
A method is proposed for partitioning the supermolecule interaction energy obtained from density functional theory calculations. Exploratory calculations for Ar2 reveal serious shortcomings of several commonly used correlation functionals. There are also problems with exchange functionals resulting in unphysical behavior at long range. These findings clearly demonstrate the limitations of some commonly used functionals.