Webpages tagged with «DFT»

Dr. Benjamin Normann Frandsen joins the Hylleraas Centre in Oslo as an externally funded Researcher. Benjamin will explore atmospheric chemistry in extra-terrestrial atmospheres with a unique set of computational-chemistry methods, including density-functional theory, coupled-cluster models, and multi-reference methods.

Recent research results from the Hylleraas Centre were presented by several former and present members at the international workshop “Foundations and Extensions of Density-Functional Theory” at Oslo Metropolitan University.

The MRChem group obtained compute time funding through two EuroHPC Benchmark Access Calls for benchmarking their software MRChem on EuroHPC machines.

In collaboration with researchers from the University of São Paulo (Brazil), Hylleraas Centre's researcher Henrique Musseli Cezar has published a new study in ACS Omega; Effects of van der Waals Interaction on N₂ Adsorption on Carbon Nanotubes: Proposal for New Force Field Parameters. The research investigates the interactions between nitrogen gas and carbon nanotubes, proposing new force field parameters to improve the accuracy of molecular simulations for gas separation.

Rigorous mathematical methods are crucial for the success of computational chemistry and an important research theme at the Hylleraas Centre. At the famous Mathematisches Forschungsinsitut Oberwolfach in the Black Forest in Germany, Simen Kvaal, Andre Laestadius, and Thomas Bondo Pedersen presented ongoing research at the Hylleraas Centre.

Hylleraas members Oliver Bohle, Mihaly Csirik, Trygve Helgaker, Simen Kvaal, Thomas Bondo Pedersen, Simon Elias Schrader and Erik Tellgren presented their recent work at the at the workshop “Extensions and Foundations of Density-Functional Theory” at Oslo Metropolitan University. 

The Hylleraas Centre made a generous contribution with eight talks on a broad range of research topics at the Annual Meeting of the Quantum and Computational Chemistry Chapter of the Norwegian Chemical Society.

On November 7-8 2024, the seminar DFT in Chemistry — Dispute at Inception and Rise to Prominence was held at the Royal Swedish Academy of Sciences, with a large number of prominent speakers. The meeting was organized by Sture Nordholm and Trygve Helgaker, both members of the Swedish Academy.

Second meeting of Young CAS held at the Hylleraas Centre with the title “Can ice be described from first principles?”

Wavelets and multiwavelets are enhancing quantum chemistry by addressing limitations of traditional methods.