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Accelerating ab initio spin-phonon relaxation simulation of single-ion magnets by quantum embedding and spatial truncation
Yifan Deng, Zhe-Bin Guan, Zilong Zou +4
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…
State-Averaged Density Matrix Embedding Theory for Local Excitations
Zhe-Bin Guan, Hong Jiang
Density matrix embedding theory (DMET) provides an elegant framework in quantum chemistry to describe local properties of chemical systems that allows a high-level method being use…
Impurity-Preserved Density Matrix Embedding Theory for Local Electronic Excitations
Teng Zhang, Ze-Wei Li, Zhe-Bin Guan +1
Density matrix embedding theory (DMET), which is usually based on a Schmidt decomposition of Slater determinants by partitioning the full system into impurity and environment in te…
Density-Matrix Embedding Based Multi-Configurational Perturbation Theory Approach to Single-Ion Magnets
Zhe-Bin Guan, Hong Jiang
Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of…
Density Matrix Embedding Theory-Based Multi-Configurational Quantum Chemistry Approach to Lanthanide Single-Ion Magnets
Yuhang Ai, Ze-Wei Li, Zhe-Bin Guan +1
Accurate and efficient theoretical descriptions of lanthanide systems based on ab initio electronic structure theory remain highly challenging due to the complex interplay of stron…