title: Time-dependent density functional theory quantum transport simulation in non-orthogonal basis.
abstract: Basing on the earlier works on the hierarchical equations of motion for quantum transport, we present in this paper a first principles scheme for time-dependent quantum transport by combining time-dependent density functional theory (TDDFT) and Keldysh's non-equilibrium Green's function formalism. This scheme is beyond the wide band limit approximation and is directly applicable to the case of non-orthogonal basis without the need of basis transformation. The overlap between the basis in the lead and the device region is treated properly by including it in the self-energy and it can be shown that this approach is equivalent to a lead-device orthogonalization. This scheme has been implemented at both TDDFT and density functional tight-binding level. Simulation results are presented to demonstrate our method and comparison with wide band limit approximation is made. Finally, the sparsity of the matrices and computational complexity of this method are analyzed.
authors: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors: Yan Ho
authors: YH
authors: Kwok
authors: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors: Hang
authors: H
authors: Xie
authors: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors: Chi Yung
authors: CY
authors: Yam
authors: Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
authors: Xiao
authors: X
authors: Zheng
authors: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors: Guan Hua
authors: GH
authors: Chen