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Benchmarking Core Excitations

Published: 22.2.2020

High level quantum mechanical calculations produce a benchmark dataset of 1s core levels for organic molecules

Table of contents figure — The accuracy of high-level eigenvalue self-consistent GW calculations (evGW0) for 1s core levels of organic molecules is assessed

The GW Green's function method has become a popular tool to compute valence excitations for a wide range of substances and materials. In this article, we test the GW method on X-ray photoelectron spectra. We present a benchmark study 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. More information can be found in

Accurate Absolute and Relative Core-Level Binding Energies from GW, D. Golze, L, Keller, and P. Rinke, J. Phys. Chem. Lett. 11, 1840 (2020)