Coupled-Cluster Theory Revisited. Part I: Discretization

Abstract

In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. These methods aim at accurately solving the many-body Schrodinger equation. In this first part, we rigorously describe the discretization schemes involved in Coupled-Cluster methods using graph-based concepts. This allows us to discuss different methods in a unified and more transparent manner, including multireference methods. Moreover, we derive the single-reference and the Jeziorski-Monkhorst multireference Coupled-Cluster equations in a unified and rigorous manner.

arXiv commentPublished in ESAIM: M2AN, Volume 57, Number 2, March-April 2023, Pages 645 -670

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