Domain-averaged Fermi hole versus regional reduced density matrices: a critical comparison
نویسندگان
چکیده
In their recent work Cooper and Ponec [Phys. Chem. Chem. Phys., 2008, 10, 13191329] proposed a “one-electron approximation to domain-averaged Fermi hole (DAFH)” used in electronic population studies. The goal of this comment is to note that the proposal had been already published within the framework of domain-restricted reduced density matrices (Ω-RDM) and to show that it cannot conceptually be considered as an approximation to DAFH as the authors invoke.
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