DFT quantization of the Gibbs Free Energy of a quantum body

TL;DR

This paper introduces a theoretical model for calculating the Gibbs Free Energy of quantum systems, particularly focusing on electronic structures at nano and micro scales, using DFT and entropy functionals.

Contribution

It presents a novel approach to compute quantum free energy by integrating entropy functionals into DFT models for finite temperature analysis.

Findings

Model enables calculation of quantum heat during thermal transformations.

Applicable to various first principles computational codes.

Enhances understanding of quantum thermodynamics at nano scales.

Abstract

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 $S[\rho]$ makes us able optimizing a free energy $G[\rho]$ 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.