Erik Tellgren and Sangita Sen with a Journal of Chemical Physics feature article

We congratulate Hylleraas members Erik Tellgren and Sangita Sen with the feature article A local tensor that unifies kinetic energy density and vorticity in density functional theory in The Journal of Chemical Physics

The novel work by Erik Tellgren and Sangita Sen, reports the findings of an analysis of a kinetic-energy tensor, and demonstrate its ability to encode both kinetic-energy density from meta-Generalized Gradient Approximations and vorticity from current-density functional theory. "The tensor contains chemical information beyond what is practically available from kinetic energy density or vorticity alone, allowing a discrimination between regions of a molecule that are dominated by one, two, three or four-or-more orbitals.", writes Adam Liebendorfer about their findings in the AIP Scilight feature.

The work was conducted in full at the Hylleraas Centre as part of Tellgren's NFR research project "Molecular spin frustration".

Published Nov. 22, 2018 11:59 AM - Last modified Nov. 22, 2018 12:00 PM