DR04006 - INTRODUCTION TO DENSITY FUNCTIONAL THEORY 2024
Schema della sezione
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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:
1/3/2024 (2 academic hours) - Generalities on the electronic problem and ab-initio methods
4/3/2024 (2 academic hours) - Solution of single-particle problem: self-consistent cycle and some technicalities
8/3/2024 (2 academic hours) - Selected examples of ground-state electronic problems.
12/3/2024 (1 academic hour) - More on ground-state problems: structural optimization and calculations of energy barriers in physical/chemical processes.
14/3/2024 (1 academic hour) - Post-processing: investigating the electronic structure.
Lectures/tutorials by Antimo Marrazzo:
1/3/2024 (2 academic hours) - Introduction to density-functional theory with Quantum ESPRESSO
4/3/2024 (1 academic hour) - Convergence tests for density-functional theory simulations
8/3/2024 (2 academic hours) - Cohesive energy, isolated atoms and electronic temperature
12/3/2024 (2 academic hours) - Structural optimization, slabs and nudge elastic band
14/3/2024 (1 academic hour) - Tutorial on DFT calculations of the total and projected (orbital-resolved) density of states for
silicon.