Webpages tagged with «coupled cluster theory»

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.

In a new paper by Håkon Emil Kristiansen, Håkon Kvernmoen, Simen Kvaal, and Thomas Bondo Pedersen, the bivariational formulation of coupled-cluster theory is used to define configuration weights for any coupled-cluster method, including the “Gold Standard” of quantum chemistry, the CCSD(T) method.

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. 

PhD student Jonas E. S. Mikkelsen will be working  on the decomposition of molecular polarizability into atomic charge flow and induced dipole contributions.