164 citations · 282 across the 12 of their papers we have counts for
12 papers
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…
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 […
Rigorous Formalization of Orbital Functionals: Addressing the Noninteracting -Representability Problem
Neil Qiang Su
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is esta…
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…
Combining Localized Orbital Scaling Correction and Bethe-Salpeter Equation for Accurate Excitation Energies
Jiachen Li, Ye Jin, Neil Qiang Su +1
We applied localized orbital scaling correction (LOSC) in Bethe-Salpeter equation (BSE) to predict accurate excitation energies for molecules. LOSC systematically eliminates the de…
Localized orbital scaling correction for periodic systems
Aaron Mahler, Jacob Z. Williams, Neil Qiang Su +1
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in…