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Time-dependent density functional theory for quantum transport

Authors Zheng, Xiao HKUST affiliated (currently or previously)
Chen, GuanHua
Mo, Yan
Koo, SiuKong
Tian, Heng
Yam, ChiYung
Yan, YiJing View this author's profile
Issue Date 2010
Source Journal of Chemical Physics , v. 133, (11), 2010
Summary 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. © 2010 American Institute of Physics.
ISSN 0021-9606
Rights Journal of Chemical Physics © copyright 2010 American Institute of Physics. The Journal's web site is located at
Language English
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