Greens-function quantum Monte Carlo study of a jellium surface

X. P. Li, R. J. Needs, Richard M. Martin, David M Ceperley

Research output: Contribution to journalArticlepeer-review

Abstract

A jellium slab at the average valence-charge density of aluminum (rs=2.07) is studied with use of a Greens-function quantum Monte Carlo (GFMC) technique in the fixed-node and diffusion approximations. The trial function is of Slater-Jastrow type, with a pair-correlation term accounting for the anisotropy arising from the surfaces. The GFMC electron density is very similar to that obtained from local-density-approximation (LDA) calculations. The GFMC surface energy is slightly higher than the LDA result and is very close to the value obtained from calculations using the Langreth-Mehl nonlocal-density functional, but significantly lower than predicted by Fermi-hypernetted-chain calculations.

Original languageEnglish (US)
Pages (from-to)6124-6130
Number of pages7
JournalPhysical Review B
Volume45
Issue number11
DOIs
StatePublished - Jan 1 1992

ASJC Scopus subject areas

  • Condensed Matter Physics

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