実時間実空間の時間依存密度汎関数法と最大エントロピー法による光学スペクトル解析

• TOOGOSHI Mitsuki

書誌事項

タイトル別名

• Optical Spectral Analysis for Real-Time Time-Dependent Density Functional Theory with Maximum Entropy Method

抄録

type:Article

Abstract— The maximum entropy method (MEM) is one of the　key techniques for spectral analysis. The main feature is to　describe spectra in low frequency with short time-series data. We adopted MEM to analyze the spectrum from the dipole moment obtained by the time-dependent density functional theory (TDDFT) calculation in real time, which is intensively studied and　applied to computing optical properties. In the MEM analysis,　we proposed that we use the concatenated data set made from　several-times repeated raw data and the phase shift. We have　applied this technique to the spectral analysis of the TDDFT　dipole moment of oligo-fluorene with n=8. As a result, higher　resolution can be obtained without any peak shift due to the phase jump. The peak position is in good agreement to that of FT with just raw data. The efficiency and the characteristic feature of this technique are presented in this paper.

収録刊行物

• 法政大学大学院紀要. 情報科学研究科編

  法政大学大学院紀要. 情報科学研究科編 11 1-6, 2016-03-24

  法政大学大学院情報科学研究科

キーワード

• Time-dependent density functional theory
• Maximum entropy method
• Fourier transform
• Dipole moment

詳細情報

• CRID: 1390290699807512704
• NII論文ID: 120005753124
• NII書誌ID: AA12746425
• ISSN: 24321192
• DOI: 10.15002/00012882
• Web Site: http://hdl.handle.net/10114/12215
• 本文言語コード: en
• データソース種別:
  • JaLC
  • IRDB
  • CiNii Articles