| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2014: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2013: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2012: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2011: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Outline of Final Research Achievements |
In this project, we have developed hybrid (OpenMP+MPI) parallel version of first-principles Green's function method based on the many-body perturbation theory beyond the framework of density functional theory. Now, our program employing an all-electron mixed basis approach and a GW+Bethe-Salpeter method can handle more than 1500 CPU cores. In the last year of this project, we succeeded in simulating UV-vis absorption spectra of grossly warped nanographene (C80H30) and the defective/defectless nanographene family and discussed the structural and optical properties in detail. And we also applied our program to the UV-vis absorption simulation of firefly luciferin anion and investigated the basis set dependence on Rydberg and resonance excitation.
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