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

ORAL

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.

*L.A.C., J.M.P., and A.G.-L. acknowledge partial support by the Spanish MEC and the EC NANOQUANTA. J.P.P. acknowledges NSF support (Grant No. DMR05-01588). We thank H. Le for supplying some data.

Authors

  • Lucian Constantin

    • Tulane University