DOI: 10.1063/1.2404667. Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems

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

10.1063/1.2404667

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Izmaylov, A. F., Brothers, E. N., & Scuseria, G. E. (2006). Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems. The Journal of Chemical Physics, 125(22).

Authors 3

Artur F. Izmaylov (first)
Edward N. Brothers (additional)
Gustavo E. Scuseria (additional)

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Dates

Type	When
Created	18 years, 8 months ago (Dec. 13, 2006, 10:42 a.m.)
Deposited	2 years ago (Aug. 3, 2023, 6:11 a.m.)
Indexed	4 weeks, 1 day ago (July 30, 2025, 6:48 a.m.)
Issued	18 years, 8 months ago (Dec. 12, 2006)
Published	18 years, 8 months ago (Dec. 12, 2006)
Published Online	18 years, 8 months ago (Dec. 12, 2006)
Published Print	18 years, 8 months ago (Dec. 14, 2006)

Funders 0

None

BibTeX

@article{Izmaylov_2006, title={Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems}, volume={125}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2404667}, DOI={10.1063/1.2404667}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Izmaylov, Artur F. and Brothers, Edward N. and Scuseria, Gustavo E.}, year={2006}, month=dec }

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