実空間実時間のTDDFTによる11-<i>cis</i>型レチナールの光吸収スペクトルの解析

• 田中 志歩

  法政大学情報科学部，〒184-8584 東京都小金井市梶野町3-7-2

• 遠越 光輝

  法政大学情報科学研究科，〒184-8584 東京都小金井市梶野町3-7-2

• 善甫 康成

  法政大学情報科学部，〒184-8584 東京都小金井市梶野町3-7-2

書誌事項

タイトル別名

• Real-space and Real-time TDDFT Analysis for Optical Properties of 11-<i>cis</i> Retinal

抄録

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.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 14 (6), 203-205, 2016

  日本コンピュータ化学会

キーワード

• Real-time and real-space
• Time-dependent density functional theory
• 11-<i>cis</i> retinal
• Density functionals
• Correct asymptotic behavior
• Maximum Entropy Method

詳細情報

• CRID: 1390282680156291712
• NII論文ID: 130005125140
• DOI: 10.2477/jccj.2015-0075
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0075/_pdf
• 本文言語コード: ja
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