Scientific programme

Objectives

Understanding and practicing modeling of solids and surfaces with an advanced and accessible DFT code (CRYSTAL). You will learn how to run calculations and how to retrieve results to compare with experimental data.

Keywords

DFT methods, solids, surfaces, vibrational spectroscopies, Nonlinear Optics, NMR, adsorption, catalysis, reactivity

Programme

Practical sessions of modeling on issues brought by participants, supported with lectures on the principles and the key elements for an accurate modeling of materials.

Lectures and conferences

Lecture 1: Bartholomeo Civalleri
Ab initio modeling of periodic systems: models and strategies

Lecture 2: Michel Rerat
Response properties of materials to electromagnetic and mechanical fields : from slab to bulk

Conference 1: Xavier Solans-Monfort
Computational chemistry applied to the understanding of the catalytic activity of silica supported transition metal complexes

Conference 2: Marek Sierka
Low-Dimensional Materials: Interplay Between Theory and Experiment

Conference 3: Magali Benoit
Classical and ab initio molecular dynamics for extended systems

Conference 4: Céline Chizallet
Active sites and kinetics properties of heterogeneous catalysts in reactive environment: interplay between experiments and atomic scale modeling