High-level correlated approach to the jellium surface energy, without uniform-gas input
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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-Sjo謡nder 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.
Physical Review Letters
© 2008 American Physical Society. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal link for access to the definitive, published version