Hybrid functionals based on a screened Coulomb potential
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Résumé
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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La notice
- Revue
- The Journal of Chemical Physics
- Thématique
- Advanced Chemical Physics Studies
- Domaine
- Physics and Astronomy
- Établissements canadiens
- Université de Montréal
- Organismes subventionnaires
- Division of ChemistryNatural Sciences and Engineering Research Council of CanadaWelch FoundationNational Science Foundation
- Mots-clés
- CoulombHybrid functionalPeriodic boundary conditionsDensity functional theoryHybrid systemHartreeBottleneckMoleculeHartree–Fock methodRange (aeronautics)Work (physics)Statistical physicsPhysicsMaterials scienceBoundary value problemQuantum mechanicsComputer scienceElectron
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