A Lagrange-multiplier constraint enforces target ⟨S²⟩ in BS-DFT, producing lower and more consistent J values than standard energy-difference mappings across tested systems and functionals.
and Adeleke, Adebayo A
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Controlling $\langle \hat{S}^2 \rangle$ in Broken-symmetry Density Functional Theory Calculations via Constrained Optimization
A Lagrange-multiplier constraint enforces target ⟨S²⟩ in BS-DFT, producing lower and more consistent J values than standard energy-difference mappings across tested systems and functionals.