Implementation of an all-electron GW approximation based on the PAW method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH and KH
Abstract
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the plasmon-pole model. Two different ways of computing the self-energy are reported. The method is used successfully to determine the quasiparticle energies of six semiconducting or insulating materials: Si, SiC, AlAs, InAs, NaH and KH. To illustrate the novelty of the method the real and imaginary part of the frequency-dependent self-energy together with the spectral function of silicon are computed. Finally, the GWA results are compared with other calculations, highlighting that all-electron GWA results can differ markedly from those based on pseudopotential approaches.
Keywords
Cite
@article{arxiv.cond-mat/0301320,
title = {Implementation of an all-electron GW approximation based on the PAW method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH and KH},
author = {S. Lebègue and B. Arnaud and M. Alouani and P. E. Bloechl},
journal= {arXiv preprint arXiv:cond-mat/0301320},
year = {2009}
}
Comments
11pages,3figures, submitted to PRB