Linearity condition for orbital energies in density functional theory (IV) : Determination of range-determining parameter
Linearity condition for orbital energies in density functional theory (IV) : Determination of range-determining parameter
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密度泛函理论中轨道能量的线性条件（IV）：范围决定参数的确定
DOI：
10.1002/qua.24088
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
H.Nakai
中科院分区：
文献类型：
--
作者：
Y.Imamura;R.Kobayashi;H.Nakai
本研究探讨了利用轨道能量的线性条件来确定轨道特异性（OS）距离分离杂化泛函中的距离决定参数。具有优化的射程确定参数的OS射程分离杂化泛函表现出对轨道能量的更少的分数占据数电子依赖性，并且在Koopmans定理的意义上成功地估计了价电离势以及内价和核心轨道。© 2012 Wiley Periodicals，Inc.
This study explores the determination of the range‐determining parameter in the orbital‐specific (OS) range‐separated hybrid functional by the linearity condition for orbital energies. The OS range‐separated hybrid functionals with the optimized range‐determining parameters exhibit a less fractional‐occupation‐number electron dependence for orbital energies and successfully estimate ionization potentials for valence as well as inner valence and core orbitals in the sense of Koopmans' theorem. © 2012 Wiley Periodicals, Inc.