Coupled-Cluster theory revisited Part I: Discretization

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 Schrödinger equation. In this first part, we rigorously describe the discretization schemes involved in Coupled-Cluster methods using...

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Bibliographic Details
Main Authors: Csirik, Mihaly Andras, Laestadius, Andre
Format: Article
Language:English
Online Access:Request full text
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Summary: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 Schrödinger 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.
ISSN:2822-7840
DOI:10.1051/m2an/2022094