Ab-initio calculations of the quasi-particule and absorption spectra of clusters: the sodium tetramer
| Title | Ab-initio calculations of the quasi-particule and absorption spectra of clusters: the sodium tetramer |
| Publication Type | Palaiseau Article |
| Acknowledgements | None |
| Author Address | ONIDA, G (Reprint Author), ECOLE POLYTECH,DECM,DTA,CEA,SOLIDES IRRADIES LAB,CNRS,URA 1380,F-91128 PALAISEAU,FRANCE. UNIV CAMBRIDGE,CAVENDISH LAB,CAMBRIDGE CB3 0HE,ENGLAND. UNIV ROMA TOR VERGATA,DIPARTIMENTO FIS,I-00173 ROME,ITALY. IBM CORP,DIV RES,ZURICH RES LAB,CH-8803 RUSCHLIKON,SWITZERLAND. |
| Onida, G, Reining, L, Godby, RW, Del Sole, R, ANDREONI, W | |
| Publisher | AMERICAN PHYSICAL SOC |
| Year of Publication | 1995 |
| Journal | Phys. Rev. Lett. |
| Volume | 75 |
| Type of Work | Article |
| Keywords | paper |
| Pagination | 818-821 |
| Abstract | 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. |
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