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Hybrid functionals based on a screened Coulomb potential

J. Chem. Phys. 118, 8207 (2003); doi:10.1063/1.1564060

Issue Date: 8 May 2003 | See: Erratum

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Jochen Heyd and Gustavo E. Scuseria
Department of Chemistry, Rice University, Houston, Texas 77005-1892

Matthias Ernzerhof
Département de Chimie, Université de Montréal, Montréal, Québec H3C 3J7, Canada
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. ©2003 American Institute of Physics.
History: Received 2 December 2002; accepted 5 February 2003
Permalink: http://link.aip.org/link/?JCPSA6/118/8207/1
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ERRATUM

  1. Erratum: "Hybrid functionals based on a screened Coulomb potential" [J. Chem. Phys. 118, 8207 (2003)]
    Jochen Heyd et al.
    J. Chem. Phys. 124, 219906 (2006)

KEYWORDS and PACS

Keywords
PACS
  • 34.20.Cf
    Interatomic potentials and forces
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • 05.70.Ce
    Thermodynamic functions and equations of state
  • 82.60.-s
    Chemical thermodynamics
  • YEAR: 2003

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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