Peng Bao

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

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) calculations. Many later methods improve robustness or iteration count, but the near-zero overhead of DIIS makes a broad reduction in total wall ti...