| Project/Area Number |
11640372
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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 |
物性一般(含基礎論)
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| Research Institution | University of Tsukuba |
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Principal Investigator |
YABANA Kazuhiro Universtiy of Tsukuba, Institute of Physics, Associate Professor, 物理学系, 助教授 (70192789)
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| Project Period (FY) |
1999 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥2,900,000 (Direct Cost: ¥2,900,000)
Fiscal Year 2001: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 2000: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 1999: ¥1,300,000 (Direct Cost: ¥1,300,000)
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| Keywords | Density-Functional Theory / First-Principle Calculation / Electronic Dynamics / Optical Physics / Computatinal Physics / Time-Dependent Density-Functional Theory / Simulation Physics / 実時間実空間計算 / 光吸収 / 強光子場 / レーザー物理 / 多価イオン / 誘電関数 / 局所密度近似 / 光学活性 |
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| Research Abstract |
We have developed a quantum mechanical and first principle simulation for electronic dynamics based on the time-dependent density-functional theory ,(TD-DFT). The time-dependent Kohn-Sham equation, which is a basic equation in the TD-DFT, is solved in real-space and -time for this purpose. Results of the present research project are summarized as follows :
1. Electronic excitations and optical responses of various moiecuies and atomic clusters are investigated. In particular, a new numerical method for nonlinear optical responses (molecular hyperpolarizabilities and two-photon absorption ) is developed. A theory to describe coupling with continuum states is developed as well, and is applied to optical absorptions of molecules in the vacuum ultraviolet region.
2. A real-time and real-space method is developed for the dielectric functions ol periodic solid. The method has been applied to a simple metal and an insulator, and is planned to be extended to carbon nanotubes.
3. The applicability of the TD-DFT for electron-vibration coupling is examined taking optical absorption spectrum of benzene molecule as example.
3. Multiple electron transfer processes in the ion-atomcollision are described. This helpedus obtaining adeeper understanding on themechanisms of electron transfer.
5. Research on ionization mechanism of atoms and molecules in a strong laser field is initiated.
6. A theoretical framework for atomic spectra in the liquid helium is developed.
7. We have prepared FORTRAN code of optical responses in the TD-DFT, and have been distributing it to those who are interested in using our method.
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