AB-INITIO CALCULATIONS OF THE QUASI-PARTICLE AND ABSORPTION-SPECTRA OF CLUSTERS - THE SODIUM TETRAMER

被引:250
作者
ONIDA, G
REINING, L
GODBY, RW
DELSOLE, R
ANDREONI, W
机构
[1] UNIV CAMBRIDGE, CAVENDISH LAB, CAMBRIDGE CB3 0HE, ENGLAND
[2] UNIV ROMA TOR VERGATA, DIPARTIMENTO FIS, I-00173 ROME, ITALY
[3] IBM CORP, DIV RES, ZURICH RES LAB, CH-8803 RUSCHLIKON, SWITZERLAND
关键词
D O I
10.1103/PhysRevLett.75.818
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We report the first ab initio quasiparticle calculation in a real cluster Na-4 within Hedin's GW approximation for the valence electron self-energy. Our approach avoids the summations over empty states, and also eliminates the problem of residual interactions between the periodic images. Self-energy corrections open the local density approximation gap by more than 2 eV; finite-size effects on screening are shown to play an important role. The absorption spectrum calculated by including excitonic effects using our ab initio screened interaction gives a good account of the experimental photodepletion data.
引用
收藏
页码:818 / 821
页数:4
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