http://www.cnr.it/ontology/cnr/individuo/prodotto/ID190228

Correlation energy functional from jellium surface analysis (Articolo in rivista)

Type

Label

Correlation energy functional from jellium surface analysis (Articolo in rivista) (literal)

Anno

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Alternative label

L. A. Constantin, L. Chiodo, E. Fabiano, I. Bodrenko, F. Della Sala (2011)
Correlation energy functional from jellium surface analysis
in Physical review. B, Solid state
(literal)

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Pagina inizio

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Rivista

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Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, 73010 Arnesano (LE) National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy (literal)

Titolo

Abstract

Using the wave-vector analysis of the jellium exchange-correlation surface energy, we show that the PBEint generalized gradient approximation (GGA) of Fabiano et al. [ Phys. Rev. B 82 113104 (2010)] is one of the most accurate density functionals for jellium surfaces, being able to describe both exchange and correlation parts of the surface energy, without error compensations. We show that the stabilized jellium model allows us to achieve a realistic description of the correlation surface energy of simple metals at any wave vector k. The PBEint correlation is then used to construct a meta-GGA correlation functional, modifying the one-electron self-correlation-free Tao-Perdew-Staroverov-Scuseria (TPSS) one. We find that this new functional (named JS) performs in agreement with fixed-node diffusion Monte Carlo estimates of the jellium surfaces, and is accurate for spherical atoms and ions of different spin-polarization and for Hooke's atom for any value of the spring constant. (literal)

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