title: Frequency-domain multiscale quantum mechanics/electromagnetics simulation method.
abstract: A frequency-domain quantum mechanics and electromagnetics (QM∕EM) method is developed. Compared with the time-domain QM/EM method [Meng et al., J. Chem. Theory Comput. 8, 1190-1199 (2012)], the newly developed frequency-domain QM∕EM method could effectively capture the dynamic properties of electronic devices over a broader range of operating frequencies. The system is divided into QM and EM regions and solved in a self-consistent manner via updating the boundary conditions at the QM and EM interface. The calculated potential distributions and current densities at the interface are taken as the boundary conditions for the QM and EM calculations, respectively, which facilitate the information exchange between the QM and EM calculations and ensure that the potential, charge, and current distributions are continuous across the QM/EM interface. Via Fourier transformation, the dynamic admittance calculated from the time-domain and frequency-domain QM/EM methods is compared for a carbon nanotube based molecular device.
authors.affiliation: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors.forename: Lingyi
authors.initials: L
authors.lastname: Meng
authors.affiliation: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors.forename: Zhenyu
authors.initials: Z
authors.lastname: Yin
authors.affiliation: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors.forename: ChiYung
authors.initials: C
authors.lastname: Yam
authors.affiliation: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors.forename: SiuKong
authors.initials: S
authors.lastname: Koo
authors.affiliation: Department of Electrical and Electronic Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors.forename: Quan
authors.initials: Q
authors.lastname: Chen
authors.affiliation: Department of Electrical and Electronic Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors.forename: Ngai
authors.initials: N
authors.lastname: Wong
authors.affiliation: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong.
authors.forename: GuanHua
authors.initials: G
authors.lastname: Chen