Towards Fully Converged GW Calculations for Large Systems

Abstract

Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems. We demonstrate the performance of this new method by calculating the quasiparticle band gap of MgO supercells. A speed-up factor of nearly two orders of magnitude is achieved for a system contaning 256 atoms (1024 velence electrons) with a negligibly small numerical error of $\pm 0.03$ eV.

5 pages, 2 figures

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• Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi${}_2$N${}_4$
• Quasiparticle Levels at Large Interface Systems from Many-body Perturbation Theory: the XAF-GW method
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• Quasiparticle and Excitonic Structures of Few-layer and Bulk GaSe: Interlayer Coupling, Self-energy, and Electron-hole Interaction
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• All electron GW with linearized augmented plane waves for metals and semiconductors
• Stacking up electron-rich and electron-deficient monolayers to achieve extraordinary mid- to far-infrared excitonic absorption: Interlayer excitons in the C3B/C3N bilayer
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