title: Complex absorbing potential based Lorentzian fitting scheme and time dependent quantum transport.
abstract: Based on the complex absorbing potential (CAP) method, a Lorentzian expansion scheme is developed to express the self-energy. The CAP-based Lorentzian expansion of self-energy is employed to solve efficiently the Liouville-von Neumann equation of one-electron density matrix. The resulting method is applicable for both tight-binding and first-principles models and is used to simulate the transient currents through graphene nanoribbons and a benzene molecule sandwiched between two carbon-atom chains.
authors.affiliation: Department of Chemistry, The University of Hong Kong, Pokfulam, Hong Kong.
authors.forename: Hang
authors.initials: H
authors.lastname: Xie
authors.affiliation: Department of Chemistry, The University of Hong Kong, Pokfulam, Hong Kong.
authors.forename: Yanho
authors.initials: Y
authors.lastname: Kwok
authors.affiliation: Department of Physics, Shanghai University of Electric Power, Shanghai, China.
authors.forename: Feng
authors.initials: F
authors.lastname: Jiang
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, China.
authors.forename: Xiao
authors.initials: X
authors.lastname: Zheng
authors.affiliation: Department of Chemistry, The University of Hong Kong, Pokfulam, Hong Kong.
authors.forename: GuanHua
authors.initials: G
authors.lastname: Chen