Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations
Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations
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DOI：
10.1246/cl.2010.407
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发表时间：
2010-04-05
影响因子：
1.6
通讯作者：
Nakai, Hiromi
中科院分区：
文献类型：
--
作者：
Akama, Tomoko;Imamura, Yutaka;Nakai, Hiromi
将CVB3LYP泛函应用于实时含时密度泛函理论(RT-TDDFT)计算，得到了高精度的核心和价态激发能.用CVB3LYP泛函的RT-TDDFT方法计算了几个第二排原子的核激发能，并与频域TDDFT的结果进行了比较。
The CVB3LYP functional, which has been developed for evaluating both core and valence excitation energies with high accuracy, is applied to real-time time-dependent density functional theory (RT-TDDFT) calculations. The core excitation energies from the Is orbitals of several second-row atoms obtained by RT-TDDFT with the CVB3LYP functional were demonstrated and compared with those of the frequency-domain TDDFT.