J. Peralta

most citedDetermining the N-representability of a reduced density matrix via unitary evolution and stochastic sampling

5 citations · 10 across the 6 of their papers we have counts for

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physics.chem-ph2026

Controlling $⟨ S^^{2} ⟩$ in Broken-symmetry Density Functional Theory Calculations via Constrained Optimization

Jeronimo Lira, Juan E. Peralta

Accurate determination of magnetic exchange coupling constants ( $J$ ) from density functional theory (DFT) remains challenging, particularly for open-shell systems where broken-symm…

physics.chem-ph2026★ 4 cited

The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA

Yashpal Singh, Juan E Peralta, Koblar Alan Jackson

Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a deta…

Controlling ⟨S^2⟩ in Broken-symmetry Density Functional Theory Calculations via Constrained Optimization

The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA

Controlling $⟨ S^^{2} ⟩$ in Broken-symmetry Density Functional Theory Calculations via Constrained Optimization