Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/2535
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dc.contributor.authorPerdew, John P.-
dc.contributor.authorChevary, J A.-
dc.contributor.authorVosko, S. H.-
dc.contributor.authorJackson, Koblar A.-
dc.contributor.authorPederson, Mark-
dc.contributor.authorSingh, D. J.-
dc.contributor.authorFiolhais, Carlos-
dc.date.accessioned2008-06-28T11:34:55Z-
dc.date.available2008-06-28T11:34:55Z-
dc.date.issued1992-09-
dc.identifier.citationPhysical Review B 46:11 (1992) 6671 - 6687en_US
dc.identifier.urihttp://hdl.handle.net/10316/2535-
dc.description.abstractGeneralized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space cutoff of the spurious long-range components of the second-order gradient expansion for the exchange-correlation hole. We have found that this density functional performs well in numerical tests for a variety of systems: (1) Total energies of 30 atoms are highly accurate. (2) Ionization energies and electron affinities are improved in a statistical sense, although significant interconfigurational and interterm errors remain. (3) Accurate atomization energies are found for seven hydrocarbon molecules, with a rms error per bond of 0.1 eV, compared with 0.7 eV for the LSD approximation and 2.4 eV for the Hartree-Fock approximation. (4) For atoms and molecules, there is a cancellation of error between density functionals for exchange and correlation, which is most striking whenever the Hartree-Fock result is furthest from experiment. (5) The surprising LSD underestimation of the lattice constants of Li and Na by 3–4 % is corrected, and the magnetic ground state of solid Fe is restored. (6) The work function, surface energy (neglecting the long-range contribution), and curvature energy of a metallic surface are all slightly reduced in comparison with LSD. Taking account of the positive long-range contribution, we find surface and curvature energies in good agreement with experimental or exact values. Finally, a way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects.pt
dc.format.mimetypeaplication/PDFen
dc.language.isoengpt
dc.publisherAmerican Physical Societypt
dc.rightsopenAccesspt
dc.titleAtoms, molecules, solids and surfaces: Applications of the generalized gradient approximation for exchange and correlationpt
dc.typearticleen_US
dc.peerreviewedyespt
dc.identifier.doi10.1103/physrevb.46.6671pt
dc.date.embargo1992-09-01*
uc.date.periodoEmbargo0pt
uc.controloAutoridadeSim-
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
crisitem.author.deptFaculdade de Farmácia, Universidade de Coimbra-
crisitem.author.deptFaculdade de Medicina, Universidade de Coimbra-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCNC.IBILI-
crisitem.author.researchunitForensic Sciences Centre-
crisitem.author.researchunitCenter for Physics, University of Coimbra-
crisitem.author.orcid0000-0003-4237-824X-
crisitem.author.orcid0000-0003-2489-4849-
crisitem.author.orcid0000-0002-1527-0738-
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais
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