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Seminar by Dr. Vijay Gopal Chilkuri, Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany

February 11, 2020
From 11:00 until 12:00
ILB, 2e étage sud, salle Demuynck

Title:

On a simplification of the Unitary Group approach via imaginative drawings and chemical intuition

 

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."