Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories


A linear scaling implementation of the trust-region self-consistent field (LSTRSCF) method for the Hartree-Fock and Kohn-Sham calculations is described. The convergence of the method is smooth and robust and of equal quality for small and large systems. The LS-TRSCF calculations converge in several cases where conventional DIIS calculations diverge. The LS… (More)

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