| Project/Area Number |
15K17497
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Computational science
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| Research Institution | Hokkaido University |
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Principal Investigator |
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| Project Period (FY) |
2015-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
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| Keywords | 第一原理計算 / 電子輸送特性 / 時間依存密度汎関数法 / Impulse Response法 / 電子輸送 / 数値シミュレーション |
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| Outline of Final Research Achievements |
In this subject, the impulse response (IR) method, which is a first-principles calculation method to treat the time-dependent electron-transport properties of nanoscale materials, has been improved to investigate the response of scattering electrons to an external field varying with time. In order to demonstrate a performance of the improved IR method, it is applied to simulations of electron transport through BN-dimer embedded zigzag carbon nanotubes. By comparing with the results obtained by steady-state simulations using similar computational models, in some cases, it is confirmed that serious numerical errors can be induced depending on parameters employed in the time-dependent simulations. Thus, further works are needed on improving of the IR method.
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