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Comment on "Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy"

Quantum Physics 2022-02-14 v1 Chemical Physics

Abstract

In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this ii-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing accurately molecules at various geometries with an information-theoretical nature. We reassess this work and its suggestions from a conceptual and practical point of view, leading to the following conclusions: i) A method which assigns to each molecule M\mathcal{M} its own functional F ⁣M\mathcal{F}_{\!\mathcal{M}} is not a functional theory (striking violation of "universality") ii) even for the simplest systems ii-DMFT yields incorrect one-particle reduced density matrices and iii) the use of an information-theoretical concept to describe molecular dissociation limits was not essential. The latter insight may help to fix the deficiency of ii-DMFT to not reproduce correctly the smaller occupation numbers and thus to not recover the important dynamic correlations.

Keywords

Cite

@article{arxiv.2202.05532,
  title  = {Comment on "Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy"},
  author = {Lexin Ding and Julia Liebert and Christian Schilling},
  journal= {arXiv preprint arXiv:2202.05532},
  year   = {2022}
}

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