[Published online Journal of Computer Chemistry, Japan Vol.14, 203-205, by J-STAGE]
<Title:> 実空間実時間のTDDFTによる11-cis型レチナールの光吸収スペクトルの解析
<Author(s):> 田中 志歩, 遠越 光輝, 善甫 康成
<Corresponding author E-Mill:> shiho.tanaka.2a(at)stu.hosei.ac.jp
<Abstract:> We have applied time-dependent density functional theory (TDDFT) in real-time and real-space to 11-cis retinal to investigate the optical absorption. As the exchange-correlation functional, we use the usual LDA and B88, which is the simplest GGA to describe the correct asymptotic behavior. The calculated result of B88 is closer to that of experiment, compared to that of LDA. Our results indicate that, if the functional to express the correct asymptotic form is selected, more accurate results can be obtained. In our TDDFT calculation, the peak position is confirmed by the maximum entropy method, which is applied to the spectrum analysis to find the peak related to the optical absorption effectively.
<Keywords:> Real-time and real-space, Time-dependent density functional theory, 11-cisretinal, Density functionals, Correct asymptotic behavior, Maximum Entropy Method
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0075/_article/-char/ja/
<Title:> 実空間実時間のTDDFTによる11-cis型レチナールの光吸収スペクトルの解析
<Author(s):> 田中 志歩, 遠越 光輝, 善甫 康成
<Corresponding author E-Mill:> shiho.tanaka.2a(at)stu.hosei.ac.jp
<Abstract:> We have applied time-dependent density functional theory (TDDFT) in real-time and real-space to 11-cis retinal to investigate the optical absorption. As the exchange-correlation functional, we use the usual LDA and B88, which is the simplest GGA to describe the correct asymptotic behavior. The calculated result of B88 is closer to that of experiment, compared to that of LDA. Our results indicate that, if the functional to express the correct asymptotic form is selected, more accurate results can be obtained. In our TDDFT calculation, the peak position is confirmed by the maximum entropy method, which is applied to the spectrum analysis to find the peak related to the optical absorption effectively.
<Keywords:> Real-time and real-space, Time-dependent density functional theory, 11-cisretinal, Density functionals, Correct asymptotic behavior, Maximum Entropy Method
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0075/_article/-char/ja/
