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

Onida, G., Reining, L., Godby, R.W., Sole, R.D. and Andreoni, W. (1995) it Ab initio calculations of the quasiparticle and absorption spectra of clusters: the sodium tetrameter. Physical Review Letters, 75 (5). pp. 818-821. ISSN 0031-9007

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Abstract

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.

Item Type: Article
Copyright, Publisher and Additional Information: © 1995 American Physical Society. Published in Physical Review Letters and uploaded in accordance with the publisher's self archiving policy.
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 25 Sep 2008 10:47
Last Modified: 25 Sep 2008 10:47
Published Version: http://link.aps.org/abstract/PRL/v75/p818
Status: Published
Publisher: American Physical Society
Refereed: Yes
Identification Number: 10.1103/PhysRevLett.75.818
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/3994

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