Diffusion Monte Carlo study of jellium surfaces: Electronic densities and pair correlation functions

We present the results of fixed-node diffusion Monte Carlo calculations of jellium surfaces for metallic densities. We used a trial wave function of the Slater-Jastrow type, with the long-range part of the two-body term modified to account for the anisotropy of the system. The one-body term is optimized so that the electronic density from variational and diffusion Monte Carlo calculations agree with each other. The final densities are close to the densities obtained from density-functional calculations in the local-density approximation and the surface energies to the results obtained using the Langreth-Mehl and Perdew-Wang generalized gradient approximation at high densities (rₒ2. 07). At low densities (rₒ3. 25) they agree with the results of the Fermi-hypernetted-chain calculations. The pair-correlation functions at regions near the surface are tabulated, showing the anisotropy of the exchange-correlation hole in regions of fast-varying densities. 1996 The American Physical Society.