Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces

Eduardo Fabiano, Lucian A. Constantin, and Fabio Della Sala
Phys. Rev. B 82, 113104 – Published 20 September 2010
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Abstract

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.

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  • Received 16 July 2010

DOI:https://doi.org/10.1103/PhysRevB.82.113104

©2010 American Physical Society

Authors & Affiliations

Eduardo Fabiano1, Lucian A. Constantin2, and Fabio Della Sala1,2

  • 1National Nanotechnology Laboratory (NNL), Istituto di Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy
  • 2Center for Biomolecular Nanotechnologies (CBN), Italian Institute of Technology (IIT), Via Barsanti, I-73010 Arnesano, Italy

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Issue

Vol. 82, Iss. 11 — 15 September 2010

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