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This paper introduces a stochastic GW (sGW) implementation within the orthogonalized projector augmented-wave (OPAW) framework, termed OPAW-sGW. By leveraging the OPAW representation, the method achieves accurate quasiparticle band gaps using coarser real-space grids compared to traditional norm-conserving pseudopotential sGW (NCPP-sGW). The key result is a more efficient and accurate approach to GW calculations, particularly beneficial for large-scale electronic structure calculations.
Accurate quasiparticle band gaps, previously out of reach for large systems, are now attainable with significantly reduced computational cost thanks to a new stochastic GW method.
We introduce stochastic GW with the orthogonalized projector augmented-wave method (OPAW-sGW). This implementation enables accurate quasiparticle band gaps on significantly coarser real-space grids than norm-conserving pseudopotential sGW (NCPP-sGW). The orthogonalized PAW representation preserves the formal all-electron character and enables stochastic sampling of the Green's function and screened Coulomb interaction.