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.
Skip Nav Destination
Article navigation
8 May 2003
Research Article|
May 08 2003
Hybrid functionals based on a screened Coulomb potential
Special Collection:
JCP 90 for 90 Anniversary Collection
Jochen Heyd;
Jochen Heyd
Department of Chemistry, Rice University, Houston, Texas 77005-1892
Search for other works by this author on:
Gustavo E. Scuseria;
Gustavo E. Scuseria
Department of Chemistry, Rice University, Houston, Texas 77005-1892
Search for other works by this author on:
Matthias Ernzerhof
Matthias Ernzerhof
Département de Chimie, Université de Montréal, Montréal, Québec H3C 3J7, Canada
Search for other works by this author on:
J. Chem. Phys. 118, 8207–8215 (2003)
Article history
Received:
December 02 2002
Accepted:
February 05 2003
Connected Content
A correction has been published:
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
Citation
Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof; Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 8 May 2003; 118 (18): 8207–8215. https://doi.org/10.1063/1.1564060
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
Citing articles via
A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number
Anderson D. S. Duraes, J. Daniel Gezelter
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Electronic structure simulations in the cloud computing environment
Eric J. Bylaska, Ajay Panyala, et al.
Related Content
Tests of functionals for systems with fractional electron number
J. Chem. Phys. (April 2007)
Deviations from piecewise linearity in the solid-state limit with approximate density functionals
J. Chem. Phys. (January 2015)
Nonempirical Rung 3.5 density functionals from the Lieb-Oxford bound
J. Chem. Phys. (December 2012)
Efficient exact exchange approximations in density-functional theory
J. Chem. Phys. (October 2005)