期刊
PHYSICAL REVIEW LETTERS
卷 100, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.036401
关键词
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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-Sjolander 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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