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Phys Rev Lett. 2008 Jan 25;100(3):036401. Epub 2008 Jan 24.

High-level correlated approach to the jellium surface energy, without uniform-gas input.

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  • 1Donostia International Physics Center, Manuel de Lardizabal Pasealekua, Donostia, Basque Country, Spain.


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.

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