| Project/Area Number |
18K03478
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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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| Review Section |
Basic Section 13020:Semiconductors, optical properties of condensed matter and atomic physics-related
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| Research Institution | Yamagata University |
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Principal Investigator |
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| Project Period (FY) |
2018-04-01 – 2023-03-31
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| Project Status |
Completed (Fiscal Year 2022)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2021: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2020: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2019: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2018: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | 量子動力学 / 強相関電子系 / 非断熱効果 / 多配置理論 |
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| Outline of Final Research Achievements |
We studied the neutral-phase ground state of tetrathiafulvalene-chloranyl (TTF-CA) using the resonance Hartree-Fock method, which can efficiently describe the quantum lattice fluctuations beyond the adiabatic approximation. We found that the ionic domains with bond alternations and neutral domains also with bond alternations appear as quantum fluctuations in the dominant neutral states without a bond alternation. Our results are in good agreement with the experimentally observed ultrafast electric field-induced dipole moment change.
In addition, we have formulated the resonating Hartree-Fock method to apply it for the dynamics based on the Dirac-Frenkel principle, and completed the code using the 4th order Runge-Kutta method in the final year.
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| Academic Significance and Societal Importance of the Research Achievements |
本研究により、電子のみならず、断熱近似を超えた格子の量子揺らぎまで取り込んだ高精度波動関数が計算可能になった。電子緩和に伴う格子構造の変化も矛盾なく記述することができるはずである。また、これまでの時間依存多配置理論が配置間相互作用法に基づいていることが多かったのに対し、非直交スレーター行列式を重ね合わせる本手法では、量子揺らぎに対する物理描像が得られる、という点で従来の理論研究と一線を画している。極限分光が可能になり、光による超高速物性制御を目指す実験が進められている今、実験を支える新しい理論研究が推進されるた意義は大きく、今後より多彩で高性能なデバイス開発にもつながると期待される。
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