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

被引:73
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.
引用
收藏
页数:4
相关论文
共 25 条
[1]   Diffusion Monte Carlo study of jellium surfaces: Electronic densities and pair correlation functions [J].
Acioli, PH ;
Ceperley, DM .
PHYSICAL REVIEW B, 1996, 54 (23) :17199-17207
[2]   Surface and curvature energies from jellium spheres: Density functional hierarchy and quantum Monte Carlo [J].
Almeida, LM ;
Perdew, JP ;
Fiolhais, C .
PHYSICAL REVIEW B, 2002, 66 (07) :751151-751159
[3]   Meta-generalized gradient approximation for the exchange-correlation hole with an application to the jellium surface energy [J].
Constantin, Lucian A. ;
Perdew, John P. ;
Tao, Jianmin .
PHYSICAL REVIEW B, 2006, 73 (20)
[4]  
Dobson JF, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.081108
[5]  
DOBSON JF, UNPUB
[6]   ELECTRON CORRELATIONS IN INVERSION LAYERS [J].
JONSON, M .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1976, 9 (16) :3055-3071
[7]   Effects beyond the random-phase approximation in calculating the interaction between metal films -: art. no. 205107 [J].
Jung, J ;
García-González, P ;
Dobson, JF ;
Godby, RW .
PHYSICAL REVIEW B, 2004, 70 (20) :205107-1
[8]   SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].
KOHN, W ;
SHAM, LJ .
PHYSICAL REVIEW, 1965, 140 (4A) :1133-&
[9]   NONLOCAL SCREENING IN METAL-SURFACES [J].
KROTSCHECK, E ;
KOHN, W .
PHYSICAL REVIEW LETTERS, 1986, 57 (07) :862-865
[10]   THEORY OF INHOMOGENEOUS QUANTUM-SYSTEMS .4. VARIATIONAL CALCULATIONS OF METAL-SURFACES [J].
KROTSCHECK, E ;
KOHN, W ;
QIAN, GX .
PHYSICAL REVIEW B, 1985, 32 (09) :5693-5712