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Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 19Article in journal (Refereed) Published
Abstract [en]

We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBEsol yields equilibrium volumes and bulk moduli in close agreement with the former generalized gradient approximation (PBE) and two gradient level functionals derived from model system approach (LAG and AM05). On the other hand, for close-packed metal surfaces, PBEsol has the same performance as AM05, giving significantly larger surface energies than PBE and LAG.

Place, publisher, year, edition, pages
2008. Vol. 77, no 19
Keyword [en]
generalized gradient approximation, inhomogeneous electron-gas, correlation-energy, accurate
Identifiers
URN: urn:nbn:se:kth:diva-17629DOI: 10.1103/PhysRevB.77.195445ISI: 000256971600153Scopus ID: 2-s2.0-44449116684OAI: oai:DiVA.org:kth-17629DiVA: diva2:335673
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Vitos, Levente

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