Journal
MOLECULAR PHYSICS
Volume 113, Issue 13-14, Pages 1952-1960Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2015.1025113
Keywords
density-functional theory; random-phase approximation; G(0)W(0) approximation; exchange potential; response theory
Funding
- Fonds der Chemischen Industrie through Kekule Mobility Fellowship
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The vertical ionisation energies of the molecules of the GW27 (27 molecules) and GW100 (100 molecules) test sets are computed in a polarised triple-zeta-valence basis set in the framework of coupled-cluster theory with single, double, and non-iterative triple substitutions. The molecular geometries were kept fixed to those of the two test sets. To demonstrate the usefulness of the coupled-cluster reference values, they are compared with quasi-particle energies obtained in the G(0)W(0) approximation for functionals commonly used in Kohn-Sham density-functional theory (DFT). Furthermore, an approximation is assessed, in which only exchange contributions are added to the DFT orbital energies.
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