论文标题
回复评论“与熵累积能量相关的多电子系统的自洽场方法”，arxiv2202.05532v1
Reply to Comment on "Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy", arXiv2202.05532v1
论文作者
论文摘要
最近，我们提出了一种基于信息熵的方法，用于在密度 - 矩阵功能理论（DMFT）内（Phys。Rev.Lett。128，013001）内的电子结构计算，称为$ i $ -dmft。与波函数和功能的通用性相比，关于单粒子密度 - 矩阵的准确性提出了评论。我们解决了这些问题以及heh $^+$的问题。
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$^+$.
