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
Your voice gives away valuable personal information, so how do you keep that data safe?
With speech technologies becoming increasingly common, researchers want to make sure we don’t give away more information than we mean to.
Aalto in 2025: Quantum leaps, creative breakthroughs and solutions for a better life
Growth, technology and industrial renewal; human-centred solutions; health and everyday wellbeing; and enjoyable daily life and thriving communities.
Research Council of Finland establishes a Center of Excellence in Quantum Materials
The Centre, called QMAT, creates new materials to power the quantum technology of coming decades.