Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling.
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.
Kjaergaard
Thomas
T
Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Arhus C, Denmark. tkjaergaard@chem.au.dk
Jørgensen
Poul
P
Olsen
Jeppe
J
Coriani
Sonia
S
Helgaker
Trygve
T