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  • Title: Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling.
    Author: Kjaergaard T, Jørgensen P, Olsen J, Coriani S, Helgaker T.
    Journal: J Chem Phys; 2008 Aug 07; 129(5):054106. PubMed ID: 18698887.
    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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