The basic concepts of the approach based on the density functional theory will be presented in the context of first-principles simulations for the electronic structure of matter to describe and explain the properties of materials at a quantum and atomistic level starting from the many-body Schroedinger equation for electrons and nuclei. The main physical approximations and algorithms necessary for the effective implementation of the method and the numerical solution will be discussed, highlighting which properties can be obtained in a more reliable way, with great predictive power for an "in silico" design of new materials , molecules, nanostructures and what are the main limitations of this approach.
Lectures will be complemented by tutorial sessions based on the use of the Quantum ESPRESSO suite of codes.
Lectures will be complemented by tutorial sessions based on the use of the Quantum ESPRESSO suite of codes.
- Teacher: MARIA PERESSI