A first-principles linear response theory for open quantum systems and its application to Orbach and direct magnetic relaxation in Ln-based coordination polymers
This paper develops and applies a first-principles linear-response theory for open quantum systems, combined with electronic structure simulations, to successfully reproduce and explain the direct and Orbach magnetic relaxation processes in lanthanide-based coordination polymers, thereby demonstrating the feasibility of *ab initio* simulations for predicting the a.c. magnetic susceptibility of single-molecule magnets.