English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We analyze a data set comprising 370 GW band structures composed of 61716quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14crystal structures and 52 elements. The data results from PAW plane wave basedone-shot G$_0$W$_0$@PBE calculations with full frequency integration. Weinvestigate the distribution of key quantities like the QP self-energycorrections and renormalization factor $Z$ and explore their dependence onchemical composition and magnetic state. The linear QP approximation isidentified as a significant error source and propose schemes for controllingand drastically reducing this error at low computational cost. We analyze thereliability of the $1/N_\text{PW}$ basis set extrapolation and find that iswell-founded with narrow distributions of $r^2$ peaked very close to 1.Finally, we explore the validity of the scissors operator approximationconcluding that it is generally not valid for reasonable error tolerances. Ourwork represents a step towards the development of automatized workflows forhigh-throughput G$_0$W$_0$ band structure calculations for solids.

Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations