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