Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems

摘要

We present a linear-scaling method for analytically calculating static and dynamic polarizabllities 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.