arXiv (OAI Expanded)
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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 of
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