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arXiv · 2207.02616

Reply to Comment on "Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy", arXiv2202.05532v1

Jian Wang·Evert Jan Baerends
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Abstract

Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the accuracy of the one-particle density-matrix compared to that from the wave function, and the universality of the functional. We address these questions and the problematic case of HeH$^+$.

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Jian Wang, Evert Jan Baerends. 2022-07-06. Reply to Comment on "Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy", arXiv2202.05532v1. https://arxiv.org/abs/2207.02616

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