| Project/Area Number |
21K04990
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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 32010:Fundamental physical chemistry-related
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| Research Institution | The University of Tokyo |
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Principal Investigator |
Loetstedt Erik 東京大学, 大学院理学系研究科(理学部), 准教授 (80632984)
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| Project Period (FY) |
2021-04-01 – 2024-03-31
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| Project Status |
Completed (Fiscal Year 2023)
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| Budget Amount *help |
¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2023: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2022: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2021: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
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| Keywords | レーザー分子相互作用 / 多配置手法 / 時間依存シュレーディンガー方程式 / TDSE / Multiconfig. methods / Many-particle dynamics / Strong-field chemistry / Diatomic molecules / Numerical methods / Strong laser field / Particle correlation / Strong-field science / Laser-matter interaction |
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| Outline of Research at the Start |
I aim to develop an approximate method for the solution of the time-dependent Schroedinger equation which can describe the time-dependent dynamics of molecules interacting with intense laser pulses. All three molecular degrees of freedom (electronic, vibrational and rotational) are included in the theoretical formulation. The proposed approach will enable the simulation of the time-dependent motion of molecules simultaneously rotating, vibrating, and being electronically excited in an intense laser field.
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| Outline of Final Research Achievements |
In the present research project, I have demonstrated that a time-dependent multiconfiguration method can be used for the simulation of a gas-phase molecule irradiated by a strong laser field. I have shown that all three characteristic types of molecular excitation: electronic excitation, vibrational excitation, and rotational excitation can be treated by the time-dependent multiconfiguration method. In a first proof-of-principle demonstration, I simulated the dynamics of a hydrogen molecular ion exposed to an intense, few-cycle laser pulse. By calculating the extent of electronic excitation and rotational excitation, and comparing the obtained results with a reference method, I concluded that the time-dependent multiconfiguration method is an accurate method for the simulation of the time-dependent dynamics of molecules.
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| Academic Significance and Societal Importance of the Research Achievements |
分子の振る舞いを基本的なレベルで理解したい場合、電子と陽子などの重粒子との相互作用、および電子間相互作用を理解する必要がある。短いレーザーパルスは、これらの相互作用をリアルタイムで探るためのツールである。しかし、短いレーザーパルスによって照射された分子の実験を解釈するには、理論的なシミュレーションが必要である。本プロジェクトにおいて、時間依存多配置法は、電子励起、振動励起、および回転励起という分子励起の三つのタイプを同時に計算できる時間依存分子ダイナミクスのシミュレーションに有望な手法であることを示した。
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