Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations

作者：Akama Tomoko; Imamura Yutaka; Nakai Hiromi^*

来源：Chemistry Letters, 2010, 39(4): 407-409.

DOI：10.1246/cl.2010.407

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.

• 出版日期2010-4-5