2004 Fiscal Year Final Research Report Summary
Quantum simulation for many-electron dynamics induced by light
| Project/Area Number |
14540369
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
物理学一般
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| Research Institution | University of Tsukuba |
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Principal Investigator |
YABANA Kazuhiro University of Tsukuba, Graduate School of Pure and Applied Sciences, Professor, 大学院・数理物質科学研究科, 教授 (70192789)
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| Co-Investigator(Kenkyū-buntansha) |
NAKATSUKASA Takashi University of Tsukuba, Graduate School of Pure and Applied Sciences, Lecturer, 大学院・数理物質科学研究科, 講師 (40333786)
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| Project Period (FY) |
2002 – 2004
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| Keywords | Time-dependent density-functional theory / Quantum simulation / First-principle calculation / Intense laser field / Real-time, real-space calculation / optical response / Many-electron dynamics / Nuclear Physics |
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| Research Abstract |
We have developed a study on interactions between light and matter with the first-principle computational method based on the time-dependent density functional theory. We have made a progress on the quantum simulation study for many-electron dynamics in which the time-dependent Kohn-Sham equation is solved in real-time and real-space.
One of the mail results of the present study is concerning the interaction of intense laser field with atoms and molecules. We have achieved a first-principle calculation of the tunnel ionization rate of atoms and molecules for the first time, and obtained important knowledge about the ionization mechanims such as the significance of the HOMO orbital properties and the polarization effect on the ionization rate. We have also achieved a three-dimensional computation of high-harmonic generation and have investigated the effects of molecular orientation and screening.
We have also made a progress on the computation of the optical absorption in the ultraviolet
… More
region. The oscillator strength distribution of molecules is, in general, concentrated in the energy region above the ionization threshold and reflects the geometry of the molecule. A theoretical study of oscillator strength in that region have not been achieved much except for small molecules. We have achieved calculations of the oscillator strength distribution for C3H6 isomers in the time-dependent density functional method with continuum coupling, and have demonstrated that the difference of the UV spectra between isomers is accurately reproduced in our calculation.
Our real-space and real-time computational method for the many-electron dynamics was originally developed in the nuclear theory. The nuclear and electronic theories has a common aspect since they both are condensed fermion systems. We have applied theoretical frameworks developed in the present study to nuclear many-body dynamics. In particular, we have developed a description of scattering phenomena with the absorbing potential, and have studies breakup reactions and the continuum optical responses of nuclei. Less
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