English

Coupled-Cluster Theory Revisited. Part II: Analysis of the single-reference Coupled-Cluster equations

Numerical Analysis 2023-03-28 v1 Numerical Analysis Mathematical Physics math.MP Chemical Physics Quantum Physics

Abstract

In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. In this second part, we analyze the nonlinear equations of the single-reference Coupled-Cluster method using topological degree theory. We establish existence results and qualitative information about the solutions of these equations that also sheds light on the numerically observed behavior. In particular, we compute the topological index of the zeros of the single-reference Coupled-Cluster mapping. For the truncated Coupled-Cluster method, we derive an energy error bound for approximate eigenstates of the Schrodinger equation.

Keywords

Cite

@article{arxiv.2303.15106,
  title  = {Coupled-Cluster Theory Revisited. Part II: Analysis of the single-reference Coupled-Cluster equations},
  author = {Mihály A. Csirik and Andre Laestadius},
  journal= {arXiv preprint arXiv:2303.15106},
  year   = {2023}
}

Comments

Published in: ESAIM: M2AN Volume 57, Number 2, March-April 2023, Pages 545-583