3 papers
physics.chem-ph2025
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
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…
cond-mat.supr-con2024
Optimal coloring and strain-enhanced superconductivity in LiBC
Yuhao Gu, Jiangping Hu, Hong Jiang +1
Boron-rich lithium borocarbides are promising candidates for phonon-mediated high-temperature superconductors due to their metallic -bonding electrons. Here, we use the cluster…