We discuss a method for first-principles calculations of photoemission spectra in small clusters, going well beyond a standard density functional theory-local density approximation (DFT-LDA) approach. Starting with a DFT-LDA calculation, we evaluate self-energy contributions to the quasiparticle energies of an electron or hole in the GW scheme, where the self-energy Sigma = GW is constructed from the one-particle Green's function G and the RPA screened Coulomb interaction W. The contributions of structural relaxation are taken into account. We show the importance of these effects at the example of the photoemission spectrum of SiH(4). We also briefly discuss results for longer hydrogenated silicon chains, and address the problem of optical absorption. Copyright (C) 1998 Elsevier Science B.V.

First-principles approach to the calculation of electronic spectra in clusters / L. Reining, G. Onida, S. Albrecht. - In: COMPUTATIONAL MATERIALS SCIENCE. - ISSN 0927-0256. - 10:1-4(1998), pp. 444-447.

First-principles approach to the calculation of electronic spectra in clusters

G. Onida
Secondo
;
1998

Abstract

We discuss a method for first-principles calculations of photoemission spectra in small clusters, going well beyond a standard density functional theory-local density approximation (DFT-LDA) approach. Starting with a DFT-LDA calculation, we evaluate self-energy contributions to the quasiparticle energies of an electron or hole in the GW scheme, where the self-energy Sigma = GW is constructed from the one-particle Green's function G and the RPA screened Coulomb interaction W. The contributions of structural relaxation are taken into account. We show the importance of these effects at the example of the photoemission spectrum of SiH(4). We also briefly discuss results for longer hydrogenated silicon chains, and address the problem of optical absorption. Copyright (C) 1998 Elsevier Science B.V.
Ab initio calculations; Clusters; Electron states; Spectroscopy
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/188118
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