Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 129, Issue 5, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.2961039
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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. (C) 2008 American Institute of Physics.
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