Grants to Thomas B. Pedersen and Erik Tellgren from RCN (FRIPRO)

Good news for CTCC and the Department of Chemistry. Congratulations!

CTTC has got two grants under the heading FRIPRO from the Research Coucil of Norway.

Thomas was aworded a grant as a "established researcher" for the project Coupled cluster methods for periodic systems.

Erik got his grant as a "Young research talent" for the project Molecular spin frustration. 

Molecular spin frustration

The Molecular Spin Frustration project will develop computational methods and undertake studies of spin frustrated molecules. Whereas molecules are normally in pure spin states (singlets, triplets, etc.), the presence of a non-uniform magnetic field or a uniform magnetic field in combination with relativistic effects can induce spin mixing. Transitions that are normally forbidden due to spin symmetry may then become possible.


Pictures below: Spin density in benzene due to a highly non-uniform magnetic field (in the molecular plane and 1 bohr above). The molecule is no longer in a pure singlet state as the local spin density to a large extent aligns with the local magnetic field.
 

 Coupled cluster methods for periodic systems.

Thomas says about his project:

Density functional theory (DFT) is used almost universally for computational studies of periodic systems. While DFT has a relatively low computational cost, it is not a convergent method since approximate density functionals can not be systematically improved.

Coupled cluster (CC) theory, on the other hand, converges to the exact result but has a devastating computational cost. This project aims at reducing the computational cost and thus make CC theory the preferred choice for highly accurate quantum mechanical modelling of periodic systems.

Published Dec. 12, 2014 11:51 AM - Last modified Dec. 12, 2014 11:51 AM