On the equivalence of LIST and DIIS methods for convergence acceleration

TL;DR

This paper proves that LIST methods and Pulay's DIIS are mathematically equivalent for convergence acceleration in quantum chemistry, clarifying their relationship and explaining performance differences.

Contribution

It establishes the mathematical equivalence between LIST and DIIS methods, providing insight into their performance variations.

Findings

LIST and DIIS are mathematically equivalent.

Differences in performance are due to implementation details.

Clarifies the theoretical relationship between two convergence acceleration methods.

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.