Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/12367
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 | URI: | https://hdl.handle.net/10316/12367 | ISSN: | 0163-1829 | DOI: | 10.1103/PhysRevB.61.2595 | Rights: | openAccess |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
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Density-functional versus wave-function methods.pdf | 63 kB | Adobe PDF | View/Open | |
Erratum Density-functional versus wave-function.pdf | 10.48 kB | Adobe PDF | View/Open |
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