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

被引:72
作者
Constantin, Lucian A. [1 ]
Pitarke, J. M. [2 ,3 ,4 ]
Dobson, J. F. [5 ]
Garcia-Lekue, A. [1 ]
Perdew, John P. [6 ,7 ]
机构
[1] DIPC, E-20018 Donostia San Sebastian, Basque County, Spain
[2] CIC NanoGUNE Consolider, E-2009 Donostia San Sebastian, Basque County, Spain
[3] Univ Basque Country, E-48080 Bilbao, Spain
[4] Univ Basque Country, CSIC, Unidad Fis Mat, E-48080 Bilbao, Spain
[5] Griffith Univ, Nanoscale Sci & Technol Ctr, Nathan, Qld 4111, Australia
[6] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[7] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
基金
美国国家科学基金会;
关键词
D O I
10.1103/PhysRevLett.100.036401
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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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页数:4
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