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.
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8 May 2003
Research Article|
May 08 2003
Hybrid functionals based on a screened Coulomb potential
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Jochen Heyd;
Jochen Heyd
Department of Chemistry, Rice University, Houston, Texas 77005-1892
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Gustavo E. Scuseria;
Gustavo E. Scuseria
Department of Chemistry, Rice University, Houston, Texas 77005-1892
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Matthias Ernzerhof
Matthias Ernzerhof
Département de Chimie, Université de Montréal, Montréal, Québec H3C 3J7, Canada
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Jochen Heyd
Gustavo E. Scuseria
Matthias Ernzerhof
Department of Chemistry, Rice University, Houston, Texas 77005-1892
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
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