As technologies based on semiconductors and ferromagnets are reaching their limits in computational and memory-storage capabilities, new technologies based on spin are emerging as alternatives. Magnetic molecules represent the ultimate small-scale magnetic unit that can be synthesised and processed into a device for spintronics and quantum technology applications, but their use is confined to very low temperatures.
The Principal Investigator's group at Trinity College Dublin has successfully designed a computational method able to quantitatively predict spin relaxation in magnetic molecules and individuated the main physical ingredients that can potentially lead to room temperature spin operations.
The overarching aim of this project is to exploit the very state of the art in high-performance computing to remove the next roadblock toward the design of such ground breaking molecular compounds, namely to effectively individuate realistic molecules that embody said requirements and that can thus in practice lead to the synthesis of high-T molecular devices.
This study, a first of its kind for the field of molecular magnetism and molecular spintronics, will employ state-of-the-art quantum chemistry methods for the simulation of the electronic structure and magnetic properties of over 400,000 novel compounds, among potential single-molecule magnetic memories and molecular quantum bits, setting the stage for a revolution in the fabrication of magnetic memories and quantum devices.
Alessandro Lunghi, Trinity College Dublin, Ireland