Entanglement Coupled Cluster Theory: Exact Spin-Adaptation

Autor:	Folkestad, Sarai Dery, Sannes, Bendik Støa, Koch, Henrik
Rok vydání:	2023
Předmět:	Physics - Chemical Physics
Druh dokumentu:	Working Paper
Popis:	We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total system, electron correlation can be added with the standard spin-adapted closed-shell coupled cluster formalism. A projection operator, which enforces conditions on the electrons in the bath, is used to obtain the desired state of the molecular system. This entanglement coupled cluster theory is detailed and proof-of-concept calculations for doublet states are reported. The approach is extendable to open-shell systems with other values of the total spin. Comment: 17 pages, 3 figures and 7 tables
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2301.12228 Zobrazit plný text záznamu View this record from Arxiv