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

Details 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 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

2003-01-17

arxiv.org/abs/cond-mat/0301320v1

Physics

Condensed Matter

Materials Science

11pages,3figures, submitted to PRB

Scientific paper

10.1103/PhysRevB.67.155208

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.

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