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Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for
Artur F Izmaylov1, Edward N Brothers, Gustavo E Scuseria
1Department of Chemistry, Rice University, Houston, Texas 77005, USA.
Abstract:
We present a linear-scaling method for analytically calculating static and dynamic polarizabilities with Hartree-Fock and density functional theory, using Gaussian orbitals and periodic boundary conditions. Our approach uses the direct space fast multipole method to evaluate the long-range Coulomb contributions. For exact exchange, we use efficient screening techniques developed for energy calculations. We then demonstrate the capabilities of our approach with benchmark calculations on one-, two-, and three-dimensional systems.
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