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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
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
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