Time-dependent density functional theory for quantum transport
Abstract
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact 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.
Cite
@article{arxiv.1005.0243,
title = {Time-dependent density functional theory for quantum transport},
author = {Xiao Zheng and GuanHua Chen and Yan Mo and SiuKong Koo and Heng Tian and ChiYung Yam and YiJing Yan},
journal= {arXiv preprint arXiv:1005.0243},
year = {2015}
}