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

• URL: http://arxiv.org/abs/2207.02616v1
• Date: Wed, 6 Jul 2022 12:12:36 GMT
• Title: Reply to Comment on "Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy", arXiv2202.05532v1
• Authors: Jian Wang and Evert Jan Baerends
• Abstract summary: Comments have been raised regarding the accuracy of the one-particle density-matrix compared to that from the wave function. We address these questions and the problematic case of HeH$+$.
• Score: 4.0607922221490576
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• 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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