2 papers
physics.chem-ph2026
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…
physics.chem-ph2025
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…