Generalization of ARH Hessian formalism to RO-SCF in DFT unifies implementations and shows superior convergence on iron-sulfur clusters and avoidance of higher-energy minima in two-determinant calculations.
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MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory
Generalization of ARH Hessian formalism to RO-SCF in DFT unifies implementations and shows superior convergence on iron-sulfur clusters and avoidance of higher-energy minima in two-determinant calculations.
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.