2021 Fiscal Year Research-status Report
Time-dependent rovibronic wavefunctions of diatomic molecules
| Project/Area Number |
21K04990
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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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| Keywords | TDSE / Particle correlation / Numerical methods / Strong laser field |
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| Outline of Annual Research Achievements |
During the fiscal year 2021, I have made preparatory studies of the methods that I plan to use for the simulation of a complete time-dependent wave function including electronic, vibrational, and rotational degrees of freedom.
The preparatory studies have been of two types: (i) estimation of the total number of partial waves required in the expansion of a typical rovibronic wave function, and (ii) modification of a code used for time-dependent simulation of atomic systems to enable the simulation of diatomic molecules. The result of (i) indicates that the number of partial waves required in the wave function expansion is small enough for the planned simulations to be realizable.
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| Current Status of Research Progress |
Current Status of Research Progress
2: Research has progressed on the whole more than it was originally planned.
Reason
After the initial tests and assessments performed in fiscal year 2021 (summarized in “Summary of Research Achievements” above), I feel confident that the proposed method will work as planned. Furthermore, I have realized that my existing code for atom-laser interaction can be modified in a suitable way so that it can be applied also to the simulation of diatomic molecules in intense laser fields.
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| Strategy for Future Research Activity |
In the coming fiscal year 2022, I plan to start writing a code for the simulation of a complete time-dependent wave function of a diatomic molecule using the extended multiconfiguration time-dependent Hartree-Fock method.
For a proof-of-principle demonstration, the single-electron molecule H2+ is suitable, because it is possible to compare the results obtained with the newly proposed method with other methods such as the Born-Oppenheimer approximation. The first step should be to obtain an accurate rovibronic ground state. The key scientific question is how well the electron-nucleus correlation can be described.
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| Causes of Carryover |
Because of the COVID pandemic, all scientific meetings (international and domestic) were held online, which means that costs for airplane tickets and hotels did not arise.
The unused amount will be be used for attending in-person scientific meetings during 2022 if the circumstances allow.
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| Remarks |
Web page of Yamanouchi laboratory.
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