Accurate excited states simulations by using first-principles GW+BS method
| Project/Area Number |
26400383
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Research Field |
Mathematical physics/Fundamental condensed matter physics
|
|---|
| Research Institution | The University of Tokyo |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2014-04-01 – 2017-03-31
|
| Project Status |
Completed (Fiscal Year 2016)
|
| 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)
|
|---|
| Keywords | 第一原理 / 励起子 / 第一原理計算 / GW+Bethe-Salpeter法 / 光吸収 / グリーン関数法 / 光吸収スペクトル |
|---|
| 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.
|
Report
(4 results)
Research Products
(24 results)
