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

Hammer, Bjørk; B. Hansen, L.; K. Nørskov, Jens

doi:10.1103/physrevb.59.7413

Public

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

Published in Physical review. B, Condensed matter • Mar 15, 1999

Authors:

Bjørk Hammer

L. B. Hansen

Jens K. Nørskov

Abstract

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 revisio...

Subject

Chemisorption

Density functional theory

Adsorption

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