• DOI:10.1103/PHYSREVB.59.7413
Corpus ID: 43975368

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

@article{Hammer1999ImprovedAE,
  title={Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals},
  author={B. Hammer and L. Hansen and J. N{\o}rskov},
  journal={Physical Review B},
  year={1999},
  volume={59},
  pages={7413-7421}
}

• B. Hammer, L. Hansen, J. Nørskov
• Published 1999
• Physics
• Physical Review B

A simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE) [Phys. Rev. Lett. 77, 3865 (1996)]. Subsequently Zhang and Yang [Phys. Rev. Lett. 80, 890 (1998)] have shown that a slight revision of the PBE functional systematically improves the atomization energies for a large database of small molecules. In the present work, we show that the Zhang and Yang functional (revPBE) also… Expand

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