Accelerating the convergence of higher-order coupled-cluster methods II: coupled-cluster Λ equations and dynamic damping

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 equations. The sub-iteration procedure for the Λ equations are found to be highly similar to that for the amplitude equations, and to exhibit a similar improvement in the rate of convergence relative to extrapolation of all $\hat {T} $T^ or $\hat {\Lambda } $Λ^ amplitudes using DIIS. A method of dynamic damping is also presented which is found to effectively recover rapid convergence in the case of oscillatory behaviour in the amplitude or Λ equations. Together, these techniques allow for the convergence of both the amplitude and Λ 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. GRAPHICAL ABSTRACT

• Publication year

  2020

• Venue

  Molecular Physics

• Publication date

  2020-03-06

• Fields of study

  Physics

• Identifiers
  DOI 10.1080/00268976.2020.1757774arXiv 2003.03455
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

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