| 研究課題/領域番号 |
21K04990
|
|---|
| 研究種目 |
基盤研究(C)
|
| 配分区分 | 基金 |
|---|
| 応募区分 | 一般 |
|---|
| 審査区分 |
小区分32010:基礎物理化学関連
|
|---|
| 研究機関 | 東京大学 |
|---|
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)
|
|---|
| 研究期間 (年度) |
2021-04-01 – 2024-03-31
|
| 研究課題ステータス |
交付 (2022年度)
|
| 配分額 *注記 |
2,600千円 (直接経費: 2,000千円、間接経費: 600千円)
2023年度: 780千円 (直接経費: 600千円、間接経費: 180千円)
2022年度: 520千円 (直接経費: 400千円、間接経費: 120千円)
2021年度: 1,300千円 (直接経費: 1,000千円、間接経費: 300千円)
|
|---|
| キーワード | TDSE / Multiconfig. methods / Numerical methods / Strong laser field / Diatomic molecules / Particle correlation / Strong-field science / Laser-matter interaction |
|---|
| 研究開始時の研究の概要 |
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.
|
| 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+).
|
| 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.
|
| 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.
|
