Hybrid functionals based on a screened Coulomb potential

  title={Hybrid functionals based on a screened Coulomb potential},
  author={Jochen Heyd and Gustavo E. Scuseria and Matthias Ernzerhof},
  journal={Journal of Chemical Physics},
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… 

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