Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
最大エントロピー法による発光吸収スペクトルの 解析におけるデータ利用法
遠越 光輝狩野 覚善甫 康成
ジャーナル フリー

2014 年 13 巻 6 号 p. 314-316


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, however, the maximum lag of the autocorrelation is restricted by the total number of time-series data. We proposed that, as an improved MEM analysis, we use the concatenated data set made from several-times repeated raw data. We have applied this technique to the spectral analysis of the TDDFT dipole moment of ethylene and oligo-fluorene with n = 8. As a result, higher resolution can be obtained, which is closer to that of FT with just raw data. The efficiency and the characteristic feature of this technique are presented in this paper.

© 2014 日本コンピュータ化学会
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