High-level correlated approach to the jellium surface energy, without uniform-gas input |
| |
Authors: | Constantin Lucian A Pitarke J M Dobson J F Garcia-Lekue A Perdew John P |
| |
Affiliation: | Donostia International Physics Center, Manuel de Lardizabal Pasealekua, Donostia, Basque Country, Spain. |
| |
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-Sj?lander 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: | |
本文献已被 PubMed 等数据库收录! |
|