Department of Chemistry, The University of Manchester (United Kingdom)
Research School of Chemistry, The Australian National University, Canberra (Australia)
University of Rennes 1 – Beaulieu Campus
Building 10B, Grandjean Amphitheater
Thursday October 5, 2023 - 9:00 a.m.
Inorganic Theoretical Chemistry team
Contact: Boris Le Guennic (3 35 21) - boris [dot] leguennicuniv-rennes [dot] fr
We are in an era of unprecedented control over the electronic structure and magnetic properties of rare-earth molecules. This will undoubtedly open new and interesting avenues for their use in optical and magnetic applications, where they already are industry-leading. Here I will discuss our recent work understanding the magnetic exchange coupling in rare-earth multi-metallic molecules from first principles, including our work on using irreducible tensor operators to project ab initio Hamiltonians onto angular momentum basis functions. I will also discuss our developments on the accurate and efficient calculation of molecular spin-phonon coupling and magnetisation dynamics.