| Project/Area Number |
18K13470
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| Research Category |
Grant-in-Aid for Early-Career Scientists
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| Allocation Type | Multi-year Fund |
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| Review Section |
Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related
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| Research Institution | Osaka University |
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Principal Investigator |
Ochi Masayuki 大阪大学, 理学研究科, 准教授 (10734353)
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| Project Period (FY) |
2018-04-01 – 2022-03-31
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| Project Status |
Completed (Fiscal Year 2021)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2021: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2020: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2019: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2018: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
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| Keywords | 第一原理計算 / 方法論開発 / 波動関数理論 / 電子相関効果 / 数値計算 / 強相関電子系 / 手法開発 |
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| Outline of Final Research Achievements |
Electronic structure in solids is determined by the complicated interaction among electrons, accurate theoretical analysis of which is very difficult. To resolve this problem, in this study, we developed a calculation method using a many-body wave function (a many-body function containing microscopic information of many electrons). In particular, we focused on the transcorrelated method. We developed our original computational code for a single atom, and combined it with another computational code for first-principles quantum Monte Carlo method, which is a well-known accurate calculation method. Then, we realized an efficient optimization of many-body wave functions. We also compare the stability and the accuracy of calculation among several optimization methods, which is an important knowledge for future wide application of this method.
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| Academic Significance and Societal Importance of the Research Achievements |
固体の電子状態について正確な微視的情報を得ることは、様々な物質の性質の基礎的理解を得ることから、高性能材料の探索といった応用的課題の解決まで含め、非常に広い適用可能性と重要性を持つ。しかし、現状の理論計算手法では精度の限界を突破することが難しく、適用範囲が限られていた。本研究で開発した手法は系統的な精度向上可能性を持ち、そうした問題を解決するために非常に有望なものである。本研究で得られた知見をもとにさらなる開発が進むことで、第一原理計算の高精度化が促進されることが期待される。
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