Séminaire V.-G. Chilkuri

Seminar Tuesday 11th February 2020 at 11 am:

Salle Demuynck, Institut Le Bel (2nd floor, south), 4 rue Blaise Pascal, Campus Esplanade.

Abstract: 

"In this work, I will introduce a new perspective on the Unitary Group approach (UGA) from a chemists point of view. A simple diagrammatic notation for the UGA is briefly presented followed by a description of the UG adapted selected CI method called the Iterative Configuration Expansion (ICE). After a brief demonstration and presentation of benchmark results, I go on to the most beautiful part of the talk which involves the use of the UGA notation to extract chemically meaningful models. The elegant simplicity afforded by the UGA in understanding the underlying physics is demonstrated by a case study of magnetic coupling in transition metal containing molecules with many open-shells. Finally, I will show some preliminary results on a size-consistent implementation of the UG adapted selected CI for large molecules."