5 papers
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…
Enhanced electronic correlations and altermagnetic ground state of two-dimensional CsCr3Sb5 monolayers
Z. H. Guan, Z. L. Peng, W. Z. Zhuo +8
Recently, layered corrected kagome metal CsCr3Sb5 have garnered significant attention attributed to its flat bands near the Fermi level (EF) and altermagnetic ground state [ Yi Liu…
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…