On the equivalence of LIST and DIIS methods for convergence acceleration
Chemical Physics
2016-02-25 v1
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.
Keywords
Cite
@article{arxiv.1411.2992,
title = {On the equivalence of LIST and DIIS methods for convergence acceleration},
author = {Alejandro J. Garza and Gustavo E. Scuseria},
journal= {arXiv preprint arXiv:1411.2992},
year = {2016}
}