| Budget Amount *help |
¥18,980,000 (Direct Cost: ¥14,600,000、Indirect Cost: ¥4,380,000)
Fiscal Year 2015: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2014: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2013: ¥11,570,000 (Direct Cost: ¥8,900,000、Indirect Cost: ¥2,670,000)
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| Outline of Final Research Achievements |
Nb impurity level in TiO2 was calculated with a G0W0 approximation. Calculation of photoabsorption spectra of spin polarized systems became possible in the self-consistent GW + Bethe-Salpeter equation method. By solving the energy-dependent issue of the self-energy, photoabsorption spectra were calculated with the self-consistent GW method satisfying the Ward identity. Treatment of non-adiabatic process became possible in the TDLDA electronic excited state-dynamics simulations. In order to speed up the self-consistent electronic structure calculations and geometry optimizations, Broyden methods, etc. were introduced. LDA source code was open to the public from our homepage.
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