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Type: 
Journal
Description: 
We propose a generalized gradient approximation constructed for hybrid interfaces, which is based on the Perdew, Burke, Ernzerhof (PBE) functional form and interpolates between the rapidly PBE and slowly varying (PBEsol, the revised PBE for solid-state systems) density regimes. This functional approximation (named PBEint) recovers the right second-order gradient expansion of the exchange energy and is accurate for jellium surfaces, interacting jellium slabs, molecules, solids, and metal-molecule interfaces.
Publisher: 
American Physical Society
Publication date: 
20 Sep 2010
Authors: 

Eduardo Fabiano, Lucian A Constantin, Fabio Della Sala

Biblio References: 
Volume: 82 Issue: 11 Pages: 113104
Origin: 
Physical Review B