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首页> 外文期刊>The Journal of Chemical Physics >Entanglement coupled cluster theory: Exact spin-adaptation
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Entanglement coupled cluster theory: Exact spin-adaptation

机译:Entanglement coupled cluster theory: Exact spin-adaptation

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摘要

We present a novel framework for spin-adapted coupled cluster theory. The approach exploits the entanglement of an open-shell molecule with electrons in a non-interacting bath. Together, the molecule and the bath form a closed-shell system, and electron correlation can be included using 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 molecule. This entanglement coupled cluster theory is outlined, and proof-of-concept calculations for doublet states are reported. The approach is further extendable to open-shell systems with other values of the total spin.

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