Benchmarking the plasmon-pole and multipole approximations in the Yambo Code using the GW100 dataset

TL;DR

This paper evaluates the accuracy and convergence of the GW approximation in the Yambo code using the GW100 dataset, comparing plasmon-pole and multipole models for quasiparticle energies.

Contribution

It provides a systematic benchmarking of the plasmon-pole and multipole approximations within the Yambo code against GW100 reference data.

Findings

Multipole approximation shows improved accuracy over plasmon-pole model.

Both models demonstrate good numerical stability and convergence.

Benchmark results inform best practices for GW calculations in Yambo.

Abstract

Verification and validation of electronic structure codes are essential to ensure reliable and reproducible results in computational materials science. While density functional theory has been extensively benchmarked, systematic assessments of many-body perturbation theory methods such as the GW approximation have only recently emerged, most notably through the GW100 dataset. In this work, we assess the numerical accuracy and convergence behavior of the GW implementation in the yambo code using both the Godby-Needs plasmon-pole model and the recently introduced multipole approximation. Quasiparticle energies are compared against GW100 reference data to evaluate the performance, numerical stability, and consistency of these approaches.