Scientific Programme

Topics covered in the School include: basics of solid-state physics, density-functional theory, electronic structure of materials; use of local basis sets; spin-orbit coupling and magnetism; elasticity; lattice dynamics, vibrational spectroscopy (IR and Raman) and thermodynamics; transport properties; electron density analysis; parallel computing and response properties.

Morning lectures (Monday-to-Friday), afternoon hands-on tutorial sessions (Monday, Tuesday, Thursday, Friday), afternoon poster session (Wednesday).

The detailed School programme will be available soon.

Confirmed Lectures

Tackling the Many-Body Problem: the DFT Approach
Stefano Pittalis

Local Gaussian-Type Basis Functions for Solids
Bartolomeo Civalleri

The Periodic LCAO Approach
Silvia Casassa

Treatment of the Coulomb Interaction in Solids
Jacques K. Desmarais

One-Electron Properties of Solids
Furio Corà

Chemical Bonding in Materials
Jacques K. Desmarais

Fock-Exchange in Solids with a Local Basis Set: Hybrid DFAs Made Efficient
Alessandro Erba

How to Model Defects and Surfaces
Giuseppe Mallia

Mechanical Response of Materials: Pressure and Elasticity
Maria Alfredsson

Predicting Physical Properties of Materials: A Crystallographer Perspective
Anna Krawczuk

Density Functional Perturbation Theory and its Time-Dependent Extension
Jacques K. Desmarais

Calculating Excitons from CRYSTAL
Manuel Antonio García Blázquez

Modelling IR and Raman Spectra and Non-Linear Optical Properties
Lorenzo Maschio

Density Functional Approach to Magnetism
Stefano Pittalis

Harmonic Lattice Dynamics
Anna Ferrari

Thermodynamics and Thermoelasticity Beyond the Harmonic Approximation
Alessandro Erba

Anharmonic Vibrational States and Spectra
Davide Mitoli

van der Waals Interactions in the DFT Framework
Jan Gerit Brandenburg

Molecular Dynamics with CRYSTAL
Chiara Ribaldone

Cost-effective Composite HF/DFT Methods for High Throughput Screening and Machine Learning Applications
Mattia Raimondo

Exploiting Parallel Computing with CRYSTAL
Ian Bush

How to Model Metal-Organic Frameworks with CRYSTAL
Lorenzo Donà

Large Scale DFT Simulations on CPU/GPU Architectures
Giacomo Ambrogio

Tackling Size and Structural Complexity with CRYSTAL
Marta Corno

Strongly Anharmonic Systems with CRYSTAL
Matteo Calandra

Phonon Transport Properties
Antti Karttunen

Electron Transport Properties
Eleonora Ascrizzi

Modelling Diffusion Coefficients and Ionic Transport
Laura Bonometti

Beyond Linear Response: Exploring Nonlinear Optical Phenomena with CRYSTAL
Panaghiotis Karamanis

Spin-Orbit Coupled Calculations
Jacques K. Desmarais