Time-dependent rovibronic wavefunctions of diatomic molecules
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 |
Section | 一般 |
Review Section |
Basic Section 32010:Fundamental physical chemistry-related
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Research Institution | The University of Tokyo |
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 |
Granted (Fiscal Year 2022)
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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 | TDSE / Multiconfig. methods / Numerical methods / Strong laser field / Diatomic molecules / Particle correlation / Strong-field science / Laser-matter interaction |
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 Annual Research Achievements |
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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Current Status of Research Progress |
Current Status of Research Progress
2: Research has progressed on the whole more than it was originally planned.
Reason
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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Strategy for Future Research Activity |
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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Report
(2 results)
Research Products
(8 results)