Development and application of first-principles time-dependent electron-transport simulator

2016 Fiscal Year Final Research Report

• Project/Area Number: 15K17497
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Computational science
• Research Institution: Hokkaido University
• Principal Investigator: Egami Yoshiyuki 北海道大学, 工学研究院, 助教 (20397631)
• Project Period (FY): 2015-04-01 – 2017-03-31
• 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

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.

Free Research Field

計算物理