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EDP Sciences, ESAIM: Mathematical Modelling and Numerical Analysis, 2(57), p. 645-670, 2023

DOI: 10.1051/m2an/2022094

EDP Sciences, ESAIM: Mathematical Modelling and Numerical Analysis, 2(57), p. 545-583, 2023

DOI: 10.1051/m2an/2022099

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Coupled-Cluster theory revisited

Journal article published in 2023 by Mihály A. Csirik ORCID, Andre Laestadius ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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 of 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 Schrödinger equation.