Comparison of self-consistent field convergence acceleration techniques

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2012
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American Institute of Physics
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The recently proposed ADIIS and LIST methods for accelerating self-consistent field (SCF) convergence are compared to the previously proposed energy-DIIS (EDIIS) + DIIS technique. We here show mathematically that the ADIIS functional is identical to EDIIS for Hartree-Fock wavefunctions. Convergence failures of EDIIS + DIIS reported in the literature are not reproduced with our codes. We also show that when correctly implemented, the EDIIS + DIIS method is generally better than the LIST methods, at least for the cases previously examined in the literature. We conclude that, among the family of DIIS methods, EDIIS + DIIS remains the method of choice for SCF convergence acceleration.

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Garza, Alejandro J. and Scuseria, Gustavo E.. "Comparison of self-consistent field convergence acceleration techniques." The Journal of Chemical Physics, 137, no. 5 (2012) American Institute of Physics: https://doi.org/10.1063/1.4740249.

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