| Issue |
ESAIM: M2AN
Volume 57, Number 2, March-April 2023
|
|
|---|---|---|
| Page(s) | 645 - 670 | |
| DOI | https://doi.org/10.1051/m2an/2022094 | |
| Published online | 27 March 2023 | |
Coupled-Cluster theory revisited
Part I: Discretization
1
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo, Norway
2
Department of Computer Science, Oslo Metropolitan University, P.O. Box 4, St. Olavs plass, 0310 Oslo, Norway
* Corresponding author: m.a.csirik@kjemi.uio.no
Received:
22
June
2022
Accepted:
14
November
2022
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.
Mathematics Subject Classification: 81V55 / 81-08 / 81-10
Key words: Quantum mechanics / many-body problem / quantum chemistry / electronic structure / coupled-cluster theory
© The authors. Published by EDP Sciences, SMAI 2023
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