Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/2535
DC Field | Value | Language |
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dc.contributor.author | Perdew, John P. | - |
dc.contributor.author | Chevary, J A. | - |
dc.contributor.author | Vosko, S. H. | - |
dc.contributor.author | Jackson, Koblar A. | - |
dc.contributor.author | Pederson, Mark | - |
dc.contributor.author | Singh, D. J. | - |
dc.contributor.author | Fiolhais, Carlos | - |
dc.date.accessioned | 2008-06-28T11:34:55Z | - |
dc.date.available | 2008-06-28T11:34:55Z | - |
dc.date.issued | 1992-09 | - |
dc.identifier.citation | Physical Review B 46:11 (1992) 6671 - 6687 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/2535 | - |
dc.description.abstract | Generalized 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.mimetype | aplication/PDF | en |
dc.language.iso | eng | pt |
dc.publisher | American Physical Society | pt |
dc.rights | openAccess | pt |
dc.title | Atoms, molecules, solids and surfaces: Applications of the generalized gradient approximation for exchange and correlation | pt |
dc.type | article | en_US |
dc.peerreviewed | yes | pt |
dc.identifier.doi | 10.1103/physrevb.46.6671 | pt |
dc.date.embargo | 1992-09-01 | * |
uc.date.periodoEmbargo | 0 | pt |
uc.controloAutoridade | Sim | - |
item.languageiso639-1 | en | - |
item.openairetype | article | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
crisitem.author.dept | Faculty of Pharmacy | - |
crisitem.author.dept | Faculty of Medicine | - |
crisitem.author.parentdept | University of Coimbra | - |
crisitem.author.researchunit | CNC - Center for Neuroscience and Cell Biology | - |
crisitem.author.researchunit | Forensic Sciences Centre | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.orcid | 0000-0003-4237-824X | - |
crisitem.author.orcid | 0000-0003-2489-4849 | - |
crisitem.author.orcid | 0000-0002-1527-0738 | - |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
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Doutor Fiolhais 1.pdf | 2.87 MB | Adobe PDF | View/Open |
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