3 papers
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…
cond-mat.mtrl-sci2025
Wannier Functions Dually Localized in Space and Energy
Aaron Mahler, Jacob Z. Williams, Neil Qiang Su +1
The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spa…
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 […