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
New DPSP tool for doctoral studies published
A new digital DPSP tool has replaced the old DPSP tasks on students’ MyStudies portal and the approval method for supervising professors on Student Success Hub.
Pre-examination and graduation schedules over the summer 2026
Information for doctoral students on preliminary examination of doctoral thesis, public defence and graduation over the summer 2026
A unique joint effort – Aalto University receives EUR 9 million in donations to accelerate the energy transition
Donations from ABB, Fortum, St1 and the Walter Ahlström Foundation will be used to establish new professorships. At the same time, the donations support the establishment of Aalto University House of Energy Transition.