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physics.chem-ph2025★ 1 cited
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…
physics.chem-ph2025★ 1 cited
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…