Relatório de estágio supervisionado: Laboratório Nacional de Luz Síncrotron.

Abstract

The discovery of a superconducting material in ambient conditions would be revolutionary for all electrical applications. The theoretical calculation of the critical temperature (Tc) is essential to the prediction of superconducting, allowing the analysis of both known and theoretically new structures seeking high Tc. The Quantum ESPRESSO (QE) package is an integrated open source suite used for this purpose. Although this tool is available, the T c calculation process is quite complex. Because of this, the preparation time for the simulation of a compound is long, and can cost an entire day of work. The ACESC software was developed in Python to automate electronic structure calculations with the QE package. the use of the new tool reduces the preparation time of the simulations to a few seconds. Furthermore, the modular architecture allows to expand the program’s functionalities and automate any simulation supported by the QE package.