汎関数チューニングによる光吸収スペクトル計算

抄録

The time-dependent density functional (TD-DFT) method, a method for calculating excited states based on density functional theory (DFT), is often used as a convenient way to calculate photoelectron absorption spectra. However, there are often the cases where experiments and calculations do not correspond, and a prescription for this issue is required. In this review, a practical example of model chemistry for the calculation of absorption spectra using TD-DFT is presented. The target molecule of the calculation is a diarylethene derivative that undergoes a photochromic reaction, and the tuning of the calculation method (here, the parameters of the exchange-correlation functional) with and without experimental values (spectra) of the basic parental molecule is described. We found that the parameter tuning both with and without experimental data give almost identical results, which well reproduce the experimental spectra.