English

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

Materials Science 2009-11-13 v1

Abstract

We resolve the long-standing controversy over the surface energy of simple metals: Density functional methods that require uniform-electron-gas input agree with each other at many levels of sophistication, but not with high-level correlated calculations like Fermi Hypernetted Chain and Diffusion Monte Carlo (DMC) that predict the uniform-gas correlation energy. Here we apply a very high-level correlated approach, the inhomogeneous Singwi-Tosi-Land-Sj\"olander (ISTLS) method, and find that the density functionals are indeed reliable (because the surface energy is "bulk-like"). ISTLS values are close to recently-revised DMC values. Our work also vindicates the previously-disputed use of uniform-gas-based nonlocal kernels in time-dependent density functional theory.

Keywords

Cite

@article{arxiv.0710.5564,
  title  = {High-Level Correlated Approach to the Jellium Surface Energy, Without Uniform-Electron-Gas Input},
  author = {Lucian A. Constantin and J. M. Pitarke and J. F. Dobson and A. Garcia-Lekue and John P. Perdew},
  journal= {arXiv preprint arXiv:0710.5564},
  year   = {2009}
}

Comments

4 pages, 1 figure