Science project
Professor Luca Frediani and Master of Science Moritz Gubler worked on accurate quantum mechanical force calculations through surface integrals over the stress tensor in density functional theory. The idea was implemented in the multi-resolution wavelet code MRCHEM.
The preliminary results are promising and suggest that forces calculated with our new approach are more accurate than traditional approaches.
Visit
5.4.2024 – 3.5.2024 at Ht Hylleraas Centre, UiT
Hylleraas visitor program.