Electron correlation and relativistic effects on the electronic properties of a plutonium and americium mixed oxide (PuAmO4): from single-particle approximation to dynamical mean-field theory

Ru-song Li, Jin-tao Wang, Zhi-yong Liu, Xiao-hua Zhou, Ze-lin Cao and Zheng Xie

Phys. Chem. Chem. Phys., 2023, 25, 30391
DOI: 10.1039/D3CP02109B

Spin–orbit-controlled correlation physics and orbital-selective electronic transitions in uranium monoxide revealed by many-body calculations

Ru-song Li, Rong Guo, Zheng Xie, Jin-tao Wang and Fei Wang

Phys. Chem. Chem. Phys., 2025, 27, 15508
DOI: 10.1039/D5CP01598G

Excellent 5f-electron magnet of actinide atom decorated gh-C3N4 monolayer

Tao Xiong, Yaqing Chen, Ruizhi Qiu and Hongkuan Yuan

Phys. Chem. Chem. Phys., 2023, 25, 28020
DOI: 10.1039/D3CP02954A

Structure-Dependent Phase Diagram of the Occupation Number of 4f Electrons in Cerium Monoarsenide

Ru-Song Li, Zheng Xie, Du-Qiang Xin and Yu-Zhen Zhao

J. Phys. Chem. C, 2022, 126, 10772
DOI: 10.1021/acs.jpcc.2c00237

Inter-configuration fluctuation for 5f electrons in uranium hexafluoride: A many-body study

Ru-song Li, Zhi-yong Liu, Yuan-ming Wang, Sheng Li, Pei-jun Zhang and Ze-lin Cao

Computational and Theoretical Chemistry, 2023, 1220, 113986
DOI: 10.1016/j.comptc.2022.113986

Density Functional Theory Plus Dynamical Mean Field Theory within the Framework of Linear Combination of Numerical Atomic Orbitals: Formulation and Benchmarks

Xin Qu, Peng Xu, Rusong Li, Gang Li, Lixin He and Xinguo Ren

J. Chem. Theory Comput., 2022, 18, 5589
DOI: 10.1021/acs.jctc.2c00472

Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study

Ru‐song Li, Yu‐song He, Jin‐tao Wang, Zhi‐yong Liu, Yuan‐ming Wang, Ze‐lin Cao and Zheng Xie

Int J of Quantum Chemistry, 2023, 123
DOI: 10.1002/qua.27213

Atomic and electronic properties in plutonium trichloride: A multi-scale view

Ru-song Li, Rong Guo, Yan-fei Zheng, Jin-tao Wang, Fei Wang and Zheng Xie

Computational and Theoretical Chemistry, 2025, 1244, 115046
DOI: 10.1016/j.comptc.2024.115046

Temperature‐dependent electronic properties for 4f states in cerium mononitride

Ru‐song Li, Xiao‐hua Zhou, Zheng Xie, Ling‐yun Kong, Deng‐wu Wang and Yang Wang

Int J of Quantum Chemistry, 2022, 122
DOI: 10.1002/qua.26896

Volume-Structure-Occupation Phase Diagram for 4f Electrons in Cerium Mononitride

rusong Li, Xing Lu and Zheng Xie

SSRN Journal, 2022
DOI: 10.2139/ssrn.4125217

Temperature-induced orbital-selective electronic transitions and dynamics valence fluctuations in γ-U3O8 revealed via many-body calculations

Ru-song Li, Xin Qu, Xiao-hua Zhou, Jin-tao Wang, Fei Wang and Zheng Xie

Physica B: Condensed Matter, 2026, 725, 418223
DOI: 10.1016/j.physb.2025.418223

Configuration-Mixing-Driven Quasiparticle Multiplets in Curium Trichloride: Insights from Single-Particle Approximations and a Many-Body Approach

Ru-song Li, Jin-tao Wang, Fei Wang, Zhi-yong Liu, Yuan-ming Wang, Ze-lin Cao and Zheng Xie

J. Phys. Chem. C, 2023, 127, 20849
DOI: 10.1021/acs.jpcc.3c04225

Site‐dependent correlation strength and occupation number of 5f electrons in alpha phase plutonium metal

Ru‐song Li, Xing Lu, Du‐qiang Xin, Xiao‐guang Yao and Zheng Xie

Int J of Quantum Chemistry, 2023, 123
DOI: 10.1002/qua.27093

Orbital-Selective Electronic Reconstruction in PuFeO3: Spin–Orbit-Driven Hybridization and Correlation Effects from First-Principles Dynamical Modeling

Ru-song Li, Rong Guo, Xin Qu, Jin-tao Wang, Fei Wang and Zheng Xie

Inorg. Chem., 2026, 65, 1780
DOI: 10.1021/acs.inorgchem.5c04032

Electronic, transport, and thermodynamic properties of plutonium monoxide: Density functional theory combined with dynamical mean field theory

Yuquan Liu, Runyu Zhou, Yufei Li, Huagang Xiao and Tao Gao

Phys. Rev. B, 2024, 110
DOI: 10.1103/PhysRevB.110.165103

Valence Fluctuation of Uranium Ions in Uranium Sesquinitride Revealed by Dynamical Mean‐field Theory Merged with Density Functional Theory

Ru‐song Li, Yu‐song He, Ze‐lin Cao, Zhi‐yong Liu, Yuan‐ming Wang, Sheng Li and Zheng Xie

ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202300242

Electronic structure of the strongly correlated electron system plutonium hexaboride: A study from single‐particle approximations and many‐body calculations

Ru‐song Li, Xin Qu, Jin‐tao Wang, Fei Wang and Zheng Xie

J Comput Chem, 2024, 45, 2587
DOI: 10.1002/jcc.27457