QUASI-PARTICLE THEORY VERSUS DENSITY-FUNCTIONAL THEORY AT A METAL-SURFACE

被引:30
作者
DEISZ, JJ
EGUILUZ, AG
HANKE, W
机构
[1] UNIV WURZBURG, INST PHYS, W-8700 WURZBURG, GERMANY
[2] MONTANA STATE UNIV, DEPT PHYS, BOZEMAN, MT 59717 USA
[3] MAX PLANCK GESELL, FRITZ HABER INST, W-1000 BERLIN 33, GERMANY
关键词
D O I
10.1103/PhysRevLett.71.2793
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We report a first-principles comparison between quasiparticle (QP) theory and density-functional theory (DFT) at a jellium surface. Once long-range Coulomb correlations-which are outside the local-density approximation-are incorporated into DFT through the exchange-correlation potential, the same yields wave functions and energy eigenvalues which are excellent approximations to their QP image-state counterparts. By contrast, our results for the electron self-energy near the surface do not support the use of local potentials for the description of excited-state damping.
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页码:2793 / 2796
页数:4
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