| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2015: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2014: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Outline of Final Research Achievements |
Based on research proposal, we have developed first-principles GW+Bethe-Salpeter method based on many-body perturbation theory beyond the framework of density functional theory (DFT) to simulate the optical properties. We applied the present method to various sized molecules and compared with the available experimental UV-vis absorption spectra and the optical gap. The present method is accurate for the large sized systems having delocalized electronic states and inaccurate for the quite small sized systems like diatomic molecules. Although we tried some possible improvements for small sized molecules, they did not work well. Therefore we concluded that more intrinsic development beyond the current framework is essential.
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