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Title: Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
Authors: Yan, Zidan 
Perdew, John P. 
Kurth, Stefan 
Fiolhais, Carlos 
Almeida, Luís 
Issue Date: 15-Jan-2000
Publisher: The American Physical Society
Citation: Physical Review B. 61:4 (2000) 2595–2598
Abstract: For the surface energy of jellium at alkali-metal densities, the local-density approximation (LDA) and more advanced density-functional methods disagree strongly with the wave-function-based Fermi hypernetted-chain and diffusion Monte Carlo methods. We present a wave-vector interpolation correction to the generalized gradient approximation which gives jellium surface energies consistent with two other estimates based on advanced density functionals. LDA makes compensating errors at intermediate and small wave vectors. Studies of small jellium clusters also support the density-functional estimate for the jellium surface energy
ISSN: 0163-1829
Rights: openAccess
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais

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