| Project Area | Materials Design through Computics: Complex Correlation and Non-equilibrium Dynamics |
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| Project/Area Number |
22104008
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| Research Category |
Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Osaka University |
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Principal Investigator |
NAKANISHI Hiroshi 大阪大学, 工学(系)研究科(研究院), 助教 (40237326)
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| Co-Investigator(Kenkyū-buntansha) |
GESHI Masaaki 大阪大学, ナノサイエンスデザイン教育研究センター, 特任准教授 (70397660)
GOTO Hidekazu 大阪大学, 大学院工学研究科, 准教授 (80170463)
WILDE Markus 東京大学, 生産技術研究所, 准教授 (10301136)
DINO Wilson 大阪大学, 大学院・工学研究科, 准教授 (60379146)
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| Co-Investigator(Renkei-kenkyūsha) |
KASAI Hideaki 大阪大学, 大学院工学研究科, 教授 (00177354)
DIÑO Wilson Agerico Tan 大阪大学, 大学院工学研究科, 准教授 (60379146)
FUKUTANI Katsuyuki 東京大学, 生産技術研究所, 教授 (10228900)
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| Research Collaborator |
HIROSE Kikuji 大阪大学, 大学院工学研究科, 特任教授 (10073892)
KATO Tsuyoshi 東京大学, 大学院理学系研究科, 准教授 (10321986)
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| Project Period (FY) |
2010-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥93,210,000 (Direct Cost: ¥71,700,000、Indirect Cost: ¥21,510,000)
Fiscal Year 2014: ¥16,380,000 (Direct Cost: ¥12,600,000、Indirect Cost: ¥3,780,000)
Fiscal Year 2013: ¥17,290,000 (Direct Cost: ¥13,300,000、Indirect Cost: ¥3,990,000)
Fiscal Year 2012: ¥18,070,000 (Direct Cost: ¥13,900,000、Indirect Cost: ¥4,170,000)
Fiscal Year 2011: ¥29,510,000 (Direct Cost: ¥22,700,000、Indirect Cost: ¥6,810,000)
Fiscal Year 2010: ¥11,960,000 (Direct Cost: ¥9,200,000、Indirect Cost: ¥2,760,000)
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| Keywords | 計算物質科学 / 量子シミュレーション / 水素 / ミューオン（ミュオン） / 表面反応 / 量子効果 / 物性実験 / 計算科学 / 物性理論 / 表面 / 計算化学 / ミューオン(ミュオン) |
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| Outline of Final Research Achievements |
We have been developing the first principles simulation methods and novel experimental methods for the hydrogen isotope nuclei (positive muon and proton) states in the materials, and investigating their behaviors and their induced new properties of materials. (1) We made the first principles simulation code “Naniwa”, for the positive muon, proton and other small mass nuclei in the material environments, and applied it to real material systems. (2) We also developed a new algorithm for electron-electron correlation energy calculations for the next generation first principles simulation methods. (3) We explored the new physical properties of metallic hydrides under high pressure by the first principles simulation. (4) We investigated the hydrogen states on solid surfaces and in their subsurfaces, and revealed the mechanisms of the catalytic reaction, diffusion, and desorption dynamics of hydrogen on metal surfaces with a combination of our developed experimental and simulation methods.
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