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
What does 鈥榪uantum鈥 mean?
Two quantum researchers at Aalto University explain how the seemingly impossible becomes a part of everyday reality.
Samu Taulu develops next-generation brain imaging methods
Associate Professor of neurostimulation and neuroimaging Samu Taulu develops more precise methods for understanding the brain
EAA Best Paper and Presentation Award for Young Researchers for postdoctoral researcher Thomas Deppisch
The awarded work shows how speech can be made clearer in noisy environments while still preserving directional cues