| Budget Amount *help |
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2013: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2012: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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| Outline of Final Research Achievements |
We developed an efficient theoretical methodology that takes into account the weak nuclear quantum effect of hydrogen. In our methodology the differences between the weak hydrogen (nuclear) quantum effect and the Born-Oppenheimer approximation are described by a short-range Coulomb-like one electron potential. In this study, we focused on density functional theory (DFT) with the weak hydrogen quantum effect, and show that there is no strong DFT-functional dependence of the weak hydrogen quantum effect. In addition, we show an electron density analysis to investigate complex calculation results from different DFT functionals considering the hydrogen quantum effect.
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