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

In this study, we have calculated single-electron energy spectra via theGreen's function based on the coupled-cluster singles and doubles (GFCCSD)method for isolated atoms from H to Ne. In order to check the accuracy of theGFCCSD method, we compared the results with the exact ones calculated from thefull-configuration interaction (FCI). Consequently, we have found that theGFCCSD method reproduces not only the correct quasiparticle peaks but alsosatellite ones by comparing the exact spectra with the 6-31G basis set. It isalso found that open-shell atoms such as C atom exhibit Mott gaps at the Fermilevel, which the exact density-functional theory (DFT) fails to describe. TheGFCCSD successfully reproduces the Mott HOMO-LUMO (highest-occupied molecularorbital and lowest-unoccupied molecular orbital) gaps even quantitatively. Wealso discussed the origin of satellite peaks as shake-up effects by checkingthe components of wave function of the satellite peaks. The GFCCSD is a novelcutting edge to investigate the electronic states in detail.

Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations