Ze-Wei Li

Accelerating ab initio spin-phonon relaxation simulation of single-ion magnets by quantum embedding and spatial truncation

Single-ion magnets (SIMs) show promise for high-density storage and quantum computing, but predicting spin-phonon coupling (SPC) and magnetic relaxation remains challenging due to the need for numerous non-equilibrium multiconfigurational calculations. Recent advances in quantum embedding methods offer a potential rout...