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![[2606.02844] Controlling $\langle \hat{S}^2 \rangle$ in Broken-symmetry Density Functional Theory Calculations via Constrained Optimization](/static/img/curated/desks/afbytes-tech.png)
Abstract page for arXiv paper 2606.02844: Controlling $\langle \hat{S}^2 \rangle$ in Broken-symmetry Density Functional Theory Calculations via Constrained Opti...
Abstract page for arXiv paper 2606.03709: Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory
Abstract page for arXiv paper 2605.31203: Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations
Abstract page for arXiv paper 2605.28905: DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials
Abstract page for arXiv paper 2605.28637: Excited States from Restricted Open Shell Plane-Wave DFT