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
Researchers turn energy loss into a way of creating lossless photonics-based devices
Turning energy loss from a fatal flaw into a dial for fine-tuning new states of matter into existence could yield better laser, quantum and optical technology.
Herd immunity may not work how we think
A new study from researchers at Aalto University suggests that our picture of herd immunity may be incomplete — and that understanding how people are connected could be just as important as knowing how many are immune.
Aalto computer scientists in ICML 2025
Department of Computer Science papers accepted to International Conference on Machine Learning (ICML)