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

TY - JOUR

T1 - it Ab initio calculations of the quasiparticle and absorption spectra of clusters: the sodium tetrameter

AU - Godby, R.W.

AU - Sole, R.D.

AU - Andreoni, W.

AU - Onida, G.

AU - Reining, L.

N1 - © 1995 American Physical Society. Published in Physical Review Letters and uploaded in accordance with the publisher's self archiving policy.

PY - 1995/7/31

Y1 - 1995/7/31

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevLett.75.818

DO - 10.1103/PhysRevLett.75.818

M3 - Article

SN - 0031-9007

VL - 75

SP - 818

EP - 821

JO - Physical Review Letters

JF - Physical Review Letters

IS - 5

ER -