Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3475566
Keywords
carbon nanotubes; density functional theory; nanoelectronics; nanotube devices
Funding
- Hong Kong Research Grant Council [HKU7009/09P, 7008/08P, 7011/06P, 7013/07P, 604709, HKUST 9/CRF/08]
- University Grant Council [AoE/P-04/08]
- National Science Foundation of China (NSFC) [20828003]
Ask authors/readers for more resources
Based on our earlier works [X. Zheng , Phys. Rev. B 75, 195127 (2007); J. S. Jin , 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. (c) 2010 American Institute of Physics. [doi:10.1063/1.3475566]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available