Single molecule magnets (SMMs) are molecules that retain magnetization in the absence of an external magnetic field for extended periods of time. This allows the molecules to “remember” information that has been written to them by a magnetic field. Due to their small size they are prone to various quantum phenomenon, and they have been proposed as candidates for microscopic quantum technologies such as quantum computing. In this project I propose a framework for designing a new generation of better SMMs by merging properties lanthanide elements have in molecules and in conventional metallic magnets. The work is carried out by developing theoretical models and using high-performance scientific computing to model the electronic structure of the new molecules. The results can then be used for the chemical synthesis of new SMMs, and to ultimately pave the way for their application in future quantum technologies.

2024

2028