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physics.chem-ph2026
Reduced Density Matrix Functional Theory Across Molecules and Periodic Systems: Screening and Coupled Optimization
Shuxin Pei, Neil Qiang Su
Reduced density matrix functional theory (RDMFT) provides a rigorous framework for treating strong electron correlation, yet its application to periodic systems has long been hinde…
physics.chem-ph2025
Derivation of Hierarchically Correlated Orbital Functional Theory: The Role of Hypercomplex Orbitals
Ting Zhang, Neil Qiang Su
This work presents a detailed mathematical derivation of the hierarchically correlated orbital functional theory (HCOFT), a framework based on hypercomplex orbitals. Recent study […
physics.chem-ph2024
Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
Yi-Fan Yao, Neil Qiang Su
Reduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately…