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.
翻译:在一系列两篇文章中,我们提出了一种耦合簇类型方法的全面数学框架。这些方法旨在精确地解决多体薛定谔方程。在第一部分中,我们使用基于图形的概念严格描述了耦合簇方法中涉及的离散化方案。这使我们能够以统一和更透明的方式讨论不同的方法,包括多参考方法。此外,我们以统一和严密的方式推导出单参考和Jeziorski-Monkhorst多参考耦合簇方程。