High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input
Open Access
- 24 January 2008
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 100 (3), 036401
- https://doi.org/10.1103/physrevlett.100.036401
Abstract
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.Keywords
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