English

The Dose Makes the Poison: Perturbative Steps Toward the Ultimate Linearized Coupled Cluster Method

Strongly Correlated Electrons 2026-03-02 v2

Abstract

"Addition-by-subtraction" coupled cluster (CC) approaches provide a promising approach to treating the difficult strong correlation problem by simplifying the standard CC equations. In a separate vein, linearized CC methods have drawn interest for their lower computational cost, increased parallelizability, and favorable properties for extension to the excited state--but the inclusion of ring/crossed-ring terms causes singularities even for single bond breaking. A linearized, addition-by-subtraction CC method called linearized ladder CCD (linLCCD) removes these terms to avoid divergences, but linLCCD under-estimates dynamical correlation. Herein we resolve this deficiency of linLCCD by introducing a linearized external coupled cluster perturbation theory that adds a second-order ring/crossed-ring correction back into a linLCCD reference wave function. Our resultant xlinCCD(2) method is regular and yields comparable results to linearized CCD in weakly-correlated regimes.

Keywords

Cite

@article{arxiv.2602.02149,
  title  = {The Dose Makes the Poison: Perturbative Steps Toward the Ultimate Linearized Coupled Cluster Method},
  author = {Sylvia J. Bintrim and Ella R. Ransford and Kevin Carter-Fenk},
  journal= {arXiv preprint arXiv:2602.02149},
  year   = {2026}
}

Comments

26 pages, 4 figures

R2 v1 2026-07-01T09:31:56.334Z