it Ab initio calculations of the quasiparticle and absorption spectra of clusters: the sodium tetrameter

R.W. Godby, R.D. Sole, W. Andreoni, G. Onida, L. Reining

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We report the first ab initio quasiparticle calculation in a real cluster Na4 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.
Original languageEnglish
Pages (from-to)818-821
Number of pages3
JournalPhysical Review Letters
Issue number5
Publication statusPublished - 31 Jul 1995

Bibliographical note

© 1995 American Physical Society. Published in Physical Review Letters and uploaded in accordance with the publisher's self archiving policy.

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