Benchmarking Core Excitations
High level quantum mechanical calculations produce a benchmark dataset of 1s core levels for organic molecules
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
, D. Golze, L, Keller, and P. Rinke, J. Phys. Chem. Lett. 11, 1840 (2020)
Read more news
Applications open for Innovation Postdoc in AI
A fully funded, 12–month career track to turn your doctoral discoveries into a deep-tech startup.
A Finnish working group’s artwork brings a cooling garden to Spain, which is sweltering in the heat
Through their garden art installation, a group of Finnish architects and artists proposes vegetation and a sense of community, among other things, as solutions to urban heat islands and the environmental crisis.
RealYou AI will develop the next generation of personalized AI decision assistants
Researchers to build cognitive machine learning that will improve decision-making with instantly personalized intelligent assistance.