| 研究課題/領域番号 |
21K04990
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| 研究機関 | 東京大学 |
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研究代表者 |
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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| 研究期間 (年度) |
2021-04-01 – 2024-03-31
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| キーワード | TDSE / Multiconfig. methods / Numerical methods / Strong laser field / Diatomic molecules |
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| 研究実績の概要 |
During the FY2022, I have concentrated my efforts on the construction of a program based on multiconfiguration theory for simulation the time-dependent wave function of the hydrogen molecular ion (H2+), including the electronic, vibrational, and rotational degrees of freedom. A program which can calculate the rovibronic ground state as well as the time-dependent response to an intense laser field has been essentially completed, and is currently being tested for convergence by varying several parameters such as the number of terms in the partial wave expansion.
Together with a student, I have also shown theoretically how the timing of ionization of a nitrogen molecule affects the post-ionization excitation of the nitrogen molecular ion. For the simulation, we used a model where the complete, rovibronic wave function of N2+ was treated (however not including further ionization of N2+).
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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
2: おおむね順調に進展している
理由
I have completed the program for calculating the rovibronic ground state and time-dependent wave function of H2+. The program runs as expected, and is currently being extensively tested to assure that the results are well converged. For the ground state energy, I have been able to confirm that the result obtained by my program agrees with known ground state energy obtained using other methods. I have also confirmed that the electron-nuclear correlation in the ground state is correctly reproduced when a sufficiently large number of orbitals are employed in the expansion of the wave function.
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| 今後の研究の推進方策 |
The plan for fiscal year 2023 is to complete the testing of program for the time-dependent simulation. Several tests will be executed to ensure that the obtained wave function is converged with respect to the number of molecular orbitals and the grid parameters such as the grid spacing. I also plan to implement a complementary, “exact” method in which the multiconfiguration expansion is not used. The results obtained using the “exact” method can be used to check the correctness of the multiconfiguration expansion for laser parameters where both methods are applicable.
Finally, I plan to perform a proof-of-principle demonstration of the simulation of laser-driven dynamics of H2+ including electronic, vibrational and rotational motion using multiconfiguration theory.
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| 次年度使用額が生じた理由 |
Due to COVID-19, I had to cancel the participation in one scientific meeting. For this reason, a part of the grant planned for use in FY2022 remains. The remaining amount will be used to cover travel expenses in FY2023, and for paying for publication fees.
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| 備考 |
Research results are announced at the above webpage.
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