| Project/Area Number |
18066016
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Waseda University |
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Principal Investigator |
NAKAI Hiromi Waseda University, 理工学術院, 教授 (00243056)
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| Co-Investigator(Kenkyū-buntansha) |
菊池 那明 早稲田大学, 理工学術院, 助手 (00434283)
今村 穣 早稲田大学, 理工学術院, 助教 (60454063)
星野 稔 早稲田大学, 理工学術院, 助手 (10409675)
山内 佑介 早稲田大学, 理工学術院, 助手 (40409678)
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| Co-Investigator(Renkei-kenkyūsha) |
IMAMURA Yutaka 早稲田大学, 理工学術院, 助教 (60454063)
KOBAYASHI Masato 早稲田大学, 理工学術院, 講師 (40514469)
SATO Takeshi 早稲田大学, 理工学術院, 講師 (30507091)
KIKUCHI Yasuaki 早稲田大学, 理工学術院, 助手 (00434283)
ATSUMI Teruo 早稲田大学, 理工学術院, 助手 (30514210)
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| Project Period (FY) |
2006 – 2009
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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥19,200,000 (Direct Cost: ¥19,200,000)
Fiscal Year 2009: ¥3,300,000 (Direct Cost: ¥3,300,000)
Fiscal Year 2008: ¥5,600,000 (Direct Cost: ¥5,600,000)
Fiscal Year 2007: ¥5,800,000 (Direct Cost: ¥5,800,000)
Fiscal Year 2006: ¥4,500,000 (Direct Cost: ¥4,500,000)
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| Keywords | 核 / 電子軌道理論 / 非経験的分子動力学法 / 分割統治電子相関法 / エネルギー密度解析 / 局所応答分散力法 / 凍結軌道解析 / 核・電子軌道理論 / 量子効果 / 高速化 / 高精度化 / 量子ダイナミックス / AIMD法 / 電子状態理論計算 / NOMO法 |
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| Research Abstract |
The present study presented the theoretical development of electronicstructure calculations for large systems. The theoretical treatment for quantum dynamics of nuclei was developed based on the nuclear orbital plus molecular orbital (NOMO) theory. The energy density analysis (EDA) techniques were improved for effective analysis of the electronic-structure calculations of real systems.
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