论文标题
量子体的吉布斯自由能的DFT量化
DFT quantization of the Gibbs Free Energy of a quantum body
论文作者
论文摘要
在本文中，引入了一个理论模型，以便对可以在其量子状态的热变换期间获取或传递的身体的量子热量进行计算。在这里，该模型主要针对物质[1]的电子结构[1]，在纳米和微尺度上，经常开发DFT模型的量子系统总能量。定义熵功能$ s [ρ] $使我们能够在有限温度下优化量子系统的自由能$ g [ρ] $。由于模型的一般性，后者也可以应用于询问量子物质的摘要建模的几个第一原理计算代码。
In this article it is introduced a theoretical model made in order to perform calculations of the quantum heat of a body that could be acquired or delivered during a thermal transformation of its quantum states. Here the model is mainly targeted to the electronic structure of matter[1] at the nano and micro scale where DFT models have been frequently developed of the total energy of quantum systems. Defining an Entropy functional $S[ρ]$ makes us able optimizing a free energy $G[ρ]$ of the quantum system at finite temperatures. Due to the generality of the model, the latter can be also applied to several first principles computational codes where ab initio modelling of quantum matter is asked.
