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most citedNonadiabatic H-Atom Scattering Channels on Ge(111) Elucidated by the Hierarchical Equations of Motion

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physics.chem-ph2026

Beyond the Four-Decade DIIS Default:Auxiliary-Curvature Acceleration of Self-Consistent-Field Calculations

Peng Bao, Qiang Shi

Direct inversion in the iterative subspace (DIIS), introduced in 1980, remains the practical default for accelerating Hartree-Fock and Kohn-Sham self-consistent-field (SCF) calcula…