title: Time-dependent density functional theory for quantum transport.
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.
authors.affiliation: Department of Chemistry, The Hong Kong University of Science and Technology, Hong Kong.
authors.forename: Xiao
authors.initials: X
authors.lastname: Zheng
authors.forename: GuanHua
authors.initials: G
authors.lastname: Chen
authors.forename: Yan
authors.initials: Y
authors.lastname: Mo
authors.forename: SiuKong
authors.initials: S
authors.lastname: Koo
authors.forename: Heng
authors.initials: H
authors.lastname: Tian
authors.forename: ChiYung
authors.initials: C
authors.lastname: Yam
authors.forename: YiJing
authors.initials: Y
authors.lastname: Yan