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

Artur F. Izmaylov, Edward Brothers, Gustavo E. Scuseria

Research output: Contribution to journalArticle

47 Citations (Scopus)

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.

Original languageEnglish
Article number224105
JournalJournal of Chemical Physics
Volume125
Issue number22
DOIs
Publication statusPublished - 2006
Externally publishedYes

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Time varying systems
Density functional theory
density functional theory
scaling
multipoles
screening
boundary conditions
orbitals
Screening
Boundary conditions
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems. / Izmaylov, Artur F.; Brothers, Edward; Scuseria, Gustavo E.

In: Journal of Chemical Physics, Vol. 125, No. 22, 224105, 2006.

Research output: Contribution to journalArticle

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