Coupled-Cluster Theory Revisited. Part I: Discretization
Numerical Analysis
2023-03-28 v4 Numerical Analysis
Mathematical Physics
math.MP
Chemical Physics
Quantum Physics
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.
Keywords
Cite
@article{arxiv.2105.13134,
title = {Coupled-Cluster Theory Revisited. Part I: Discretization},
author = {Mihály A. Csirik and Andre Laestadius},
journal= {arXiv preprint arXiv:2105.13134},
year = {2023}
}
Comments
Published in ESAIM: M2AN, Volume 57, Number 2, March-April 2023, Pages 645 -670