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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We present an accurate approach to compute X-ray photoelectron spectra basedon the $GW$ Green's function method, that overcomes shortcomings of commondensity functional theory approaches. $GW$ has become a popular tool to computevalence excitations for a wide range of materials. However, core-levelspectroscopy is thus far almost uncharted in $GW$. We show that single-shotperturbation calculations in the $G_0W_0$ approximation, which are routinelyused for valence states, cannot be applied for core levels and suffer from anextreme, erroneous transfer of spectral weight to the satellite spectrum. Thecorrect behavior can be restored by partial self-consistent $GW$ schemes or byusing hybrid functionals with almost 50% of exact exchange as starting pointfor $G_0W_0$. We include also relativistic corrections and present a benchmarkstudy for 65 molecular 1s excitations. Our absolute and relative $GW$core-level binding energies agree within 0.3 and 0.2 eV with experiment,respectively.

Accurate absolute and relative core-level binding energies from $GW$