Stochastic GW with the Orthogonalized Projector Augmented Wave Method

TL;DR

This paper presents a stochastic GW method combined with the orthogonalized PAW approach, allowing accurate quasiparticle band gap calculations on coarser grids compared to traditional methods.

Contribution

The novel OPAW-sGW method enables efficient and accurate quasiparticle calculations using coarser grids, preserving all-electron character with stochastic sampling.

Findings

Achieves accurate band gaps on coarser grids than existing methods.

Preserves all-electron character through orthogonalized PAW representation.

Enables stochastic sampling of Green's function and Coulomb interaction.

Abstract

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.