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20172026
most citedLocalized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations

164 citations · 282 across the 12 of their papers we have counts for

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quant-ph2024

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…

physics.chem-ph2024★ 2 cited

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…