Effect of self-consistency on quasiparticles in solids

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Fabien Bruneval
Laboratoire des Solides Irradiés, UMR 7642, CNRS-CEA/DSM, École Polytechnique, F-91128 Palaiseau, France and European Theoretical Spectroscopy Facility (ETSF)

Nathalie Vast
Laboratoire des Solides Irradiés, UMR 7642, CNRS-CEA/DSM, École Polytechnique, F-91128 Palaiseau, France

Lucia Reining
Laboratoire des Solides Irradiés, UMR 7642, CNRS-CEA/DSM, École Polytechnique, F-91128 Palaiseau, France and European Theoretical Spectroscopy Facility (ETSF)

Received 27 January 2006; revised 15 May 2006; published 6 July 2006

Wehave evaluated the self-energy of solids within different self-consistent approximations,from bare and screened exchange to screened exchange plus Coulombhole (COHSEX) and GW approximations. Our calculations for silicon, aluminum,and argon assess the quality of the local-density approximation (LDA)valence wave functions and density with respect to their GWcounterparts. The LDA conduction wave functions are shown to beof significantly poorer quality, in particular for not highly symmetricpoints of the Brillouin zone. Comparing the different approaches weshow that screened exchange alone is not reliable and wepropose to combine a self-consistent COHSEX with a subsequent perturbativeGW calculation that gives a reasonable estimate of the self-consistentGW results, at a much lower computational cost. The calculationsare based on the pseudopotential method; they confirm its reliability.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.74.045102
DOI:	10.1103/PhysRevB.74.045102
PACS:	71.10.-w; 71.15.Ap; 71.20.-b 71.10.-w Theories and models of many electron systems in condensed matter 71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.) (condensed matter electronic structure) 71.20.-b Electronic structure of crystalline solids YEAR: 2006
KEYWORDS:	silicon, elemental semiconductors, aluminium, argon, quasiparticles, density functional theory, exchange interactions (electron), wave functions, Brillouin zones, perturbation theory, valence bands, conduction bands

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