论文标题
评论“与熵累积能量相关的多电子系统的自洽场方法”
Comment on "Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy"
论文作者
论文摘要
在[Phys。莱特牧师。 128，013001（2022）]提出了一种新型的基态方法。已经提出，这种$ i $ dmft将是一种粒子降低密度矩阵功能理论（DMFT）中的一种方法，能够以信息理论性质描述各种几何形状的分子。我们从概念和实用的角度重新评估这项工作及其建议，得出以下结论：i）一种分配给每个分子$ \ Mathcal {m} $其功能$ \ Mathcal {f} _ {f} _ {\ \！ $ i $ -dmft产生不正确的一粒子降低的密度矩阵和iii）使用信息理论概念来描述分子解离极限并不是必不可少的。后一种洞察力可能有助于解决$ i $ -dmft的不足，以免正确重现较小的职业数字，从而不恢复重要的动态相关性。
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-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 $\mathcal{M}$ its own functional $\mathcal{F}_{\!\mathcal{M}}$ is not a functional theory (striking violation of "universality") ii) even for the simplest systems $i$-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 $i$-DMFT to not reproduce correctly the smaller occupation numbers and thus to not recover the important dynamic correlations.
