Theoretical Studies of Electron Dynamics in Nanometer-Sized Molecules
| Project/Area Number |
17550024
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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 |
Physical chemistry
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| Research Institution | Institute for Molecular Science |
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Principal Investigator |
NOBUSADA Katsuyuki Institute for Molecular Science, Department of Theoretical Studies, Associate Professor, 理論分子科学研究系, 助教授 (50290896)
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| Project Period (FY) |
2005 – 2006
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| Project Status |
Completed (Fiscal Year 2006)
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| Budget Amount *help |
¥2,700,000 (Direct Cost: ¥2,700,000)
Fiscal Year 2006: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2005: ¥1,800,000 (Direct Cost: ¥1,800,000)
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| Keywords | electron dynamics / optical response / quantum dissipation |
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| Research Abstract |
Dynamics in molecular systems is classified into two categories: one is nuclear (or ion) dynamics and the other one is electron dynamics. Chemical reaction dynamics is a typical example of the nuclear dynamics. On the other hand, the electron dynamics is related to linear and nonlinear optical response, electron charge transfer, or electronic conduction in molecular junctions. Despite their importance, the electron dynamics has not yet been studied theoretically because the electron dynamics is an ultrafast process and it is difficult to take account of electron correlation accurately. We have theoretically demonstrated that circularly polarized laser pulses induce electric currents and magnetic moments in ring-shaped molecules Na_<10> and benzene. The time-dependent adiabatic local density approximation was employed for this purpose, solving the time-dependent Kohn-Sham equation in real-space and real-time. It has been found that the electric currents are induced efficiently and persist continuously even after the laser pulses were switched off provided the frequency of the applied laser pulse is in tune with the excitation energy of the electronic excited state with the dipole strength for each molecular system. The electric currents were definitely revealed to be a second order nonlinear optical response to the magnitude of the electric field. The magnetic dipole moments inevitably accompany the ring currents, so that the molecules are magnetized. The production of the electric currents and the magnetic moments in the present procedure is found to be much more efficient than that utilizing static magnetic fields. We then proceeded to develop a numerical method based on quantum Liouville equation in order to discuss electron dynamics in quantum dissipative systems.
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Report
(3 results)
Research Products
(12 results)
