Fixed-node diffusion Monte Carlo computations for closed-shell jellium spheres

Pietro Ballone, F. Sottile

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)

Abstract

Fixed-node diffusion Monte Carlo computations are used to determine the ground state energy and electron density for jellium spheres with up to N = 106 electrons and background densities corresponding to the electron gas parameter 1 less than or equal to r(s)less than or equal to5.62. We analyze the density and size dependence of the surface energy, and we extrapolate our data to the thermodynamic limit. The results agree well with the predictions of density functional computations using the local density approximation. In the case of N = 20, we extend our computation to higher densities and identify a transition between atomic- and jelliumlike nodal structures occurring at the background density corresponding to r(s)=0.13. In this case the local density approximation is unable to reproduce the changes in the correlation energy due to the discontinuous transition in the ground state nodal structure. We discuss the relevance of our results for nonlocal approximations to density functional theory.
Original languageEnglish
Article number045105
Pages (from-to)045105-1-045105-10
Number of pages10
JournalPhysical Review B (Condensed Matter)
Volume64
Issue number4
DOIs
Publication statusPublished - 15 Jun 2001

ASJC Scopus subject areas

  • Condensed Matter Physics

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