Université de Lyon, Institut des Sciences Analytiques, UMR 5280 CNRS, Université Claude Bernard Lyon 1, ENS de Lyon, 5 rue de la Doua, 69100 Villeurbanne, France.
Phys Chem Chem Phys. 2018 Mar 28;20(13):9006-9010. doi: 10.1039/c7cp04100d.
In a recent article Polanco-Ramirez et al. proposed new definitions of local chemical potential and local hardness starting from the first derivative of the energy with respect to the number of electrons and a smart use of the chain rule. In this comment we show that this derivation appears naturally in the Taylor expansion of the energy, showing that the construction of Polanco-Ramirez et al. is not artificially built.
在最近的一篇文章中,Polanco-Ramirez 等人从能量对电子数的一阶导数出发,并巧妙地运用链式法则,提出了局部化学势和局部硬度的新定义。在本文的评论中,我们表明这种推导自然出现在能量的泰勒展开式中,这表明 Polanco-Ramirez 等人的构造不是人为构建的。