Development of two-electron propagator using multi-reference system
| Project/Area Number |
16K05647
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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 | Kanazawa University |
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Principal Investigator |
IDA TOMONORI 金沢大学, 物質化学系, 准教授 (30345607)
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| Project Period (FY) |
2016-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2018: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2016: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Keywords | 電子伝播関数 / 多参照系 / スピン対称化 / スピン成分補正近似 / スピン対称化Hartree-Fock法 / スピンスケール補正 / プロトン移動反応 / 二電子伝播関数 / スピン汚染 |
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| Outline of Final Research Achievements |
Recent advances in ultra-short pulse high-intensity laser technology have made it possible to generate molecules in the multi-ionized state at the laboratory level. Therefore, in this study, we developed a new two-electron propagator using a multi-reference system that enables highly accurate and easy calculation of multi-ionized states. Within the research institute, the validity of the calculation method, improvement of the calculation efficiency, and the use of a new multi-reference system were examined, and these results were reported respectively. From the facts, we conclude that this research subject has progressed generally well.
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| Academic Significance and Societal Importance of the Research Achievements |
多参照系を用いた多電子伝播関数の開発および、多価イオン状態分子の物性解析は、理論的研究として急務の課題である。本研究は伝播関数法を基礎としたシステムの大きな一歩となり、今後の発展によっては多価イオン状態のみならず、分子の多電子励起状態を計算する際の強力なアイテムになる。実験技術の向上は日々進歩しており、新たな伝播関数法の発展と共に実験・理論の両面からパルスレーザーを用いた研究分野の大きな発展が期待される。
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Report
(4 results)
Research Products
(21 results)
