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Preprint Sep 2026

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...

Yi-Fan Deng, Zhe-Bin Guan, Zi-Long Zou et al. · 0 citations
Open access Jul 2026

State-Averaged Density Matrix Embedding Theory for Local Excitations

Density matrix embedding theory (DMET) provides an elegant framework in quantum chemistry to describe local properties of chemical systems, which allows a high-level method to solve an embedded subsystem constructed based on a low-level treatment of the whole system and therefore achieves a balance between efficiency...

Zhe-Bin Guan, Hong Jiang · 0 citations

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