Born-Oppenheimer molecular dynamics studies and tests in small systems and in Ag3VO4

Abstract

The possibility of applying more and more precise theoretical methods is related to the advancement of computational performance and more efficient algorithms and potentials that reduce computational cost. Currently, the use of methods in theoretical chemistry has enabled the development of new materials and the understanding of mechanisms and phenomena at atomic scales of the dynamics of chemical reactions that are unfeasible or very costly to understand via an experimental procedure. In the context of ab initio methods, Born-Oppenheimer molecular dynamics algorithms (BOMD) have shown high precision in obtaining results on electronic structure calculations in the case of complex realistic systems, taking into account temperature effects and possible evolutions along the time coordinate. The main objectives of this project are to acquire and be introduced to the fundamental knowledge of the field of theoretical chemistry (solid state, quantum chemistry, etc.) in an internationally renowned research group with extensive experience in the development of codes for theoretical calculations, the Theoretical Chemistry Group at the University of Turin, under the supervision of Prof. Silvia Maria Casassa. During the internship, I will have the opportunity to (i) perform tests on small systems, in order to validate and optimize the recently implemented BOMD algorithms and (ii) analyzes some temperature dependent properties of the silver orthovanadate materials, which represent the main subject of my Master thesis project. The theoretical results will be correlated with the experimental data, allowing for a mutual validation and a fruitful interchange. (AU)