title: Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling.
abstract: We present a second-quantization based atomic-orbital method for the computation of time-dependent response functions within Hartree-Fock and Kohn-Sham density-functional theories. The method is suited for linear scaling. Illustrative results are presented for excitation energies, one- and two-photon transition moments, polarizabilities, and hyperpolarizabilities for hexagonal BN sheets with up to 180 atoms.
authors.affiliation: Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Arhus C, Denmark. tkjaergaard@chem.au.dk
authors.forename: Thomas
authors.initials: T
authors.lastname: Kjaergaard
authors.forename: Poul
authors.initials: P
authors.lastname: Jørgensen
authors.forename: Jeppe
authors.initials: J
authors.lastname: Olsen
authors.forename: Sonia
authors.initials: S
authors.lastname: Coriani
authors.forename: Trygve
authors.initials: T
authors.lastname: Helgaker