High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input

2007/10/30 by Lucian A. Constantin, J. M. Pitarke, John F. Dobson +4 · 3 citations
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Rare-earth and actinide compounds #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions

paper · pdf · doi:10.1103/physrevlett.100.036401

4 pages, 1 figure

arxiv created 2007/10/30 · openalex publication_date 2008/01/24 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We resolve the long-standing controversy over the metal surface energy: Density-functional methods that require uniform-electron-gas input agree with each other, but not with high-level correlated calculations such as Fermi hypernetted chain and diffusion Monte Carlo calculations that predict the uniform-gas correlation energy. Here we apply the inhomogeneous Singwi-Tosi-Land-Sjölander method, and find that the density functionals are indeed reliable (because the surface energy is bulklike). Our work also vindicates the use of uniform-gas-based nonlocal kernels in time-dependent density-functional theory.

Citations

• Generalized Gradient Approximation Made Simple
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
• Collapse of the Electron Gas to Two Dimensions in Density Functional Theory
• Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles

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