|
HKUST Institutional Repository >
Chemistry >
CHEM Journal/Magazine Articles >
Please use this identifier to cite or link to this item:
http://hdl.handle.net/1783.1/7252
|
| Title: | Time-dependent density functional theory for quantum transport |
| Authors: | Zhang, Xiao
Chen, Guohua
Mo, Yan
Koo, SiuKong
Tian, Heng
Yam, Chiyung
Yan, Yijing |
| Keywords: | Carbon nanotubes
Density functional theory
Nanoelectronics
Nanotube devices |
| Issue Date: | 16-Sep-2010 |
| Citation: | Journal of chemical physics, v. 133, iss. 11, 114101, 2010 |
| Abstract: | Based on our earlier works [ X. Zheng et al., Phys. Rev. B 75, 195127 (2007) ; J. S. Jin et al., J. Chem. Phys. 128, 234703 (2008) ], we propose a rigorous and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The proposed approach combines time-dependent density functional theory with quantum dissipation theory, and results in a useful tool for studying transient dynamics of electronic systems. Within the proposed exact theoretical framework, we construct a number of practical schemes for simulating realistic systems such as nanoscopic electronic devices. Computational cost of each scheme is analyzed, with the expected level of accuracy discussed. As a demonstration, a simulation based on the adiabatic wide-band limit approximation scheme is carried out to characterize the transient current response of a carbon nanotube based electronic device under time-dependent external voltages. © 2010 American Institute of Physics. |
| Rights: | Journal of Chemical Physics © copyright 2010 American Institute of Physics. The Journal's web site is located at http://jcp.aip.org |
| URI: | http://hdl.handle.net/1783.1/7252 |
| Appears in Collections: | CHEM Journal/Magazine Articles
|
Files in This Item:
| File |
Description |
Size | Format |
|---|
| e114101.pdf | | 933Kb | Adobe PDF | View/Open |
|
Find published version via |
All items in this Repository are protected by copyright, with all rights reserved.
|
