Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems. Academic Article uri icon


  • 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.

published proceedings

  • J Chem Phys

author list (cited authors)

  • Izmaylov, A. F., Brothers, E. N., & Scuseria, G. E.

citation count

  • 47

complete list of authors

  • Izmaylov, Artur F||Brothers, Edward N||Scuseria, Gustavo E

publication date

  • December 2006