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

TL;DR

This paper responds to critiques of the i-DMFT method, defending its accuracy and universality in electronic structure calculations, and discusses the specific case of HeH$^+$ to clarify its applicability.

Contribution

It provides a detailed reply to concerns about the accuracy and universality of the i-DMFT method in density-matrix functional theory.

Findings

Addresses accuracy of one-particle density-matrix

Discusses the universality of the functional

Analyzes the case of HeH$^+$

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$^+$.