Schema della sezione

  • Introduction

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    COURSE CONTENT

    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.

    COURSE schedule

    Lectures by Maria Peressi:

    18/02/2026 (2 academic hours): Ab-initio approach: foundations and hands-on with simple examples of self-consistent
    calculations

    25/02/2026 (1 academic hour): Technicalities to practically solve the Khon-Sham equations

    04/03/2026 (2 academic hours): Structural optimization

    11/03/2026 (1 academic hour): Post-processing

    18/03/2026 (2 academic hours): More on post-processing: plot of physical quantities. Reaction barriers and paths.

    Lectures followed by Tutorials with Davide Bidoggia:

    18/02/2026 (1 academic hour): Hands-on session using Quantum ESPRESSO code: self-consistent calculations for bulk silicon

    25/02/2026 (2 academic hours): Hands-on session: example of convergence tests and of calculation of the equation of state

    04/03/2026 (1 academic hour): Hands-on session: example of structural optimization

    11/03/2026 (2 academic hours): Hands-on session: example of band structure, dos and pdos calculations

    18/03/2026 (2 academic hours): Hands-on session: example of calculation of reaction barriers and paths

  • Slides

  • Literature