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arXiv · 1411.2992

On the equivalence of LIST and DIIS methods for convergence acceleration

Alejandro J. Garza·Gustavo E. Scuseria
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Abstract

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 [J. Chem. Phys. 134, 241103 (2011); J. Chem. Theory Comput. 7, 3045 (2011)] with Pulay's DIIS [Chem. Phys. Lett. 73, 393 (1980)]. Our results also explain the differences in performance among the various LIST methods.

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Alejandro J. Garza, Gustavo E. Scuseria. 2014-11-11. On the equivalence of LIST and DIIS methods for convergence acceleration. https://doi.org/10.1063/1.4919283

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