DOI: 10.1063/1.1564060. Hybrid functionals based on a screened Coulomb potential

Hybrid functionals based on a screened Coulomb potential

10.1063/1.1564060

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally expensive, especially for systems with metallic characteristics. In the present work, we develop a new hybrid density functional based on a screened Coulomb potential for the exchange interaction which circumvents this bottleneck. The results obtained for structural and thermodynamic properties of molecules are comparable in quality to the most widely used hybrid functionals. In addition, we present results of periodic boundary condition calculations for both semiconducting and metallic single wall carbon nanotubes. Using a screened Coulomb potential for Hartree–Fock exchange enables fast and accurate hybrid calculations, even of usually difficult metallic systems. The high accuracy of the new screened Coulomb potential hybrid, combined with its computational advantages, makes it widely applicable to large molecules and periodic systems.

Bibliography

Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003). Hybrid functionals based on a screened Coulomb potential. The Journal of Chemical Physics, 118(18), 8207â8215.

Authors 3

Jochen Heyd (first)
Gustavo E. Scuseria (additional)
Matthias Ernzerhof (additional)

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Dates

Type	When
Created	22 years, 3 months ago (April 25, 2003, 8:23 a.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 5:35 a.m.)
Indexed	10 hours, 52 minutes ago (Aug. 23, 2025, 12:59 a.m.)
Issued	22 years, 3 months ago (May 8, 2003)
Published	22 years, 3 months ago (May 8, 2003)
Published Print	22 years, 3 months ago (May 8, 2003)

Funders 0

None

BibTeX

@article{Heyd_2003, title={Hybrid functionals based on a screened Coulomb potential}, volume={118}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1564060}, DOI={10.1063/1.1564060}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Heyd, Jochen and Scuseria, Gustavo E. and Ernzerhof, Matthias}, year={2003}, month=may, pages={8207–8215} }

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