Development of large-scale first-principles quantum chemistry method with quantum hydrogen effect
| Project/Area Number |
24550005
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | The Institute of Physical and Chemical Research |
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Principal Investigator |
TOMOMI Shimazaki 独立行政法人理化学研究所, 計算科学研究機構, 研究員 (40551544)
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| 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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| Keywords | 水素量子効果 / 第一原理計算 / 凝集系 / DFT / 周期境界条件 / 量子化学 / 周期境界 / 核量子効果 / ab-initio / 密度汎関数理論 / 第一原理理論 / プログラム作成 |
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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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Report
(4 results)
Research Products
(12 results)
