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arXiv · 0807.2425

Domain-averaged Fermi hole versus regional reduced density matrices: a critical comparison

Diego R. Alcoba·Roberto C. Bochicchio·Luis Lain·Alicia Torre
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Abstract

In their recent work Cooper and Ponec [Phys. Chem. Chem. Phys., 2008, 10, 1319-1329] 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 ($\mathrmΩ$-RDM) and to show that it cannot conceptually be considered as an approximation to DAFH as the authors invoke.

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Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain, Alicia Torre. 2008-07-15. Domain-averaged Fermi hole versus regional reduced density matrices: a critical comparison. https://arxiv.org/abs/0807.2425

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