Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations

Tomoko Akama; Yutaka Imamura; Hiromi Nakai

doi:10.1246/cl.2010.407

Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations

Tomoko Akama, Yutaka Imamura, Hiromi Nakai^*

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

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 orbitais of several second-row atoms obtained by RT-TDDFT with the CVB3LYP functional were demonstrated and compared with those of the frequency-domain TDDFT.

Original language	English
Pages (from-to)	407-409
Number of pages	3
Journal	Chemistry Letters
Volume	39
Issue number	4
DOIs	https://doi.org/10.1246/cl.2010.407
Publication status	Published - 2010

ASJC Scopus subject areas

Chemistry(all)

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10.1246/cl.2010.407

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abstract = "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 orbitais of several second-row atoms obtained by RT-TDDFT with the CVB3LYP functional were demonstrated and compared with those of the frequency-domain TDDFT.",

author = "Tomoko Akama and Yutaka Imamura and Hiromi Nakai",

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doi = "10.1246/cl.2010.407",

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journal = "Chemistry Letters",

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AU - Akama, Tomoko

AU - Imamura, Yutaka

AU - Nakai, Hiromi

PY - 2010

Y1 - 2010

N2 - 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 orbitais of several second-row atoms obtained by RT-TDDFT with the CVB3LYP functional were demonstrated and compared with those of the frequency-domain TDDFT.

AB - 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 orbitais of several second-row atoms obtained by RT-TDDFT with the CVB3LYP functional were demonstrated and compared with those of the frequency-domain TDDFT.

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Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations

Abstract

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