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Recent mathematical advances in coupled cluster theory (2401.07383v1)

Published 14 Jan 2024 in physics.chem-ph, cs.NA, math-ph, math.AG, math.MP, and math.NA

Abstract: This article presents an in-depth educational overview of the latest mathematical developments in coupled cluster (CC) theory, beginning with Schneider's seminal work from 2009 that introduced the first local analysis of CC theory. We offer a tutorial review of second quantization and the CC ansatz, laying the groundwork for understanding the mathematical basis of the theory. This is followed by a detailed exploration of the most recent mathematical advancements in CC theory.Our review starts with an in-depth look at the local analysis pioneered by Schneider which has since been applied to analyze various CC methods. We then move on to discuss the graph-based framework for CC methods developed by Csirik and Laestadius. This framework provides a comprehensive platform for comparing different CC methods, including multireference approaches. Next, we delve into the latest numerical analysis results analyzing the single reference CC method developed by Hassan, Maday, and Wang. This very general approach is based on the invertibility of the CC function's Fr\'echet derivative. We conclude the article with a discussion on the recent incorporation of algebraic geometry into CC theory, highlighting how this novel and fundamentally different mathematical perspective has furthered our understanding and provides exciting pathways to new computational approaches.

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