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Time-dependent density functional theory for quantum transport

Authors Zheng, Xiao
Chen, GuanHua
Mo, Yan
Koo, SiuKong
Tian, Heng
Yam, ChiYung
Yan, YiJing
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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