English

Accelerating the Convergence of Higher-Order Coupled Cluster Methods II: Coupled Cluster $\Lambda$ Equations and Dynamic Damping

Chemical Physics 2025-03-26 v1

Abstract

The method of sub-iteration, which was previously applied to the higher-order coupled cluster amplitude equations, is extended to the case of the coupled cluster Λ\Lambda equations. The sub-iteration procedure for the Λ\Lambda equations is found to be highly similar to that for the amplitude equations, and to exhibit a similar improvement in rate of convergence relative to extrapolation of all T^\hat{T} or Λ^\hat{\Lambda} amplitudes using DIIS. A method of dynamic damping is also presented which is found to effectively recover rapid convergence in the case of oscillatory behavior in the amplitude or Λ\Lambda equations. Together, these techniques allow for the convergence of both the amplitude and Λ\Lambda equations necessary for the calculation of analytic gradients and properties of higher-order coupled cluster methods without the high memory or disk I/O cost of full DIIS extrapolation.

Keywords

Cite

@article{arxiv.2003.03455,
  title  = {Accelerating the Convergence of Higher-Order Coupled Cluster Methods II: Coupled Cluster $\Lambda$ Equations and Dynamic Damping},
  author = {Devin A. Matthews},
  journal= {arXiv preprint arXiv:2003.03455},
  year   = {2025}
}

Comments

18 pages, 8 figures

R2 v1 2026-06-23T14:07:07.469Z