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arXiv · 2105.13134

Coupled-Cluster Theory Revisited. Part I: Discretization

Mihály A. Csirik·Andre Laestadius
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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.

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Mihály A. Csirik, Andre Laestadius. 2021-05-19. Coupled-Cluster Theory Revisited. Part I: Discretization. https://doi.org/10.1051/m2an%2F2022094

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