密度泛函理论
航程(航空)
方案(数学)
从头算
混合功能
从头算量子化学方法
统计物理学
局部密度近似
轨道自由密度泛函理论
功能(生物学)
密度矩阵
交换互动
量子力学
物理
计算化学
数学
化学
数学分析
材料科学
分子
量子
复合材料
进化生物学
铁磁性
生物
作者
Hisayoshi Iikura,Takao Tsuneda,Takeshi Yanai,Kimihiko Hirao
摘要
We propose a new long-range correction scheme that combines generalized-gradient-approximation (GGA) exchange functionals in density-functional theory (DFT) with the ab initio Hartree–Fock exchange integral by using the standard error function. To develop this scheme, we suggest a new technique that constructs an approximate first-order density matrix that corresponds to a GGA exchange functional. The calculated results of the long-range correction scheme are found to support a previous argument that the lack of the long-range interactions in conventional exchange functionals may be responsible for the underestimation of 4s−3d interconfigurational energies of the first-row transition metals and for the overestimation of the longitudinal polarizabilities of π-conjugated polyenes in DFT calculations.
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