On the equivalence of LIST and DIIS methods for convergence acceleration
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Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.
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Garza, Alejandro J. and Scuseria, Gustavo E.. "On the equivalence of LIST and DIIS methods for convergence acceleration." The Journal of Chemical Physics, 142, no. 16 (2015) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4919283.