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.
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MONDAY 8th
8:45 – 9:00
REGISTRATION
8:40 – 9:00
Opening Remarks (Alessandro Erba)
9:00 – 10:00
Tackling the Many-Body Problem: the DFT Approach (Stefano Pittalis)
Coffee Break
10:25 – 11:05
Local Gaussian-Type Basis Functions for Solids (Bartolomeo Civalleri)
11:05 – 11:45
The Periodic LCAO Approach (Silvia Casassa)
11:45 – 12:25
Treatment of the Coulomb Interaction in Solids (Jacques Desmarais)
Lunch
TUTORIAL: BEGINNERS
14:30 – 15:00
Hands-On Kickoff (Davide Mitoli)
15:00 – 16:00
Geometry Input (Andreha Gelli)
Coffee Break
16:30 – 18:00
Basis Set, SCF and Single-Point Energy (Andreha Gelli)
TUTORIAL: EXPERIENCED USERS
14:30 – 15:00
Hands-On Kickoff (Giacomo Ambrogio)
15:00 – 16:00
How to Run CRYSTAL in Parallel (Giacomo Ambrogio)
Coffee Break
16:30 – 17:15
One-Electron Properties (Laura Bonometti)
17:15 – 18:00
QTAIM (Marcos Rivera)
TUESDAY 9th
8:40 – 9:20
One-Electron Properties of Solids (Furio Corà)
9:20 – 9:40
Chemical Bonding in Materials (Jacques Desmarais)
9:40 – 10:00
Fock-Exchange in Solids with a Local Basis Set: Hybrid DFAs Made Efficient (Giacomo Ambrogio)
Coffee Break
10:25 – 11:05
How to Model Defects and Surfaces (Giuseppe Mallia)
11:05 – 11:45
Mechanical Response of Materials: Pressure and Elasticity (Maria Alfredsson)
11:45 – 12:25
Predicting Physical Properties of Materials: A Crystallographer Perspective (Anna Krawczuk)
Lunch
TUTORIAL: BEGINNERS
14:30 – 15:15
Geometry Optimization and Equation-of-State (Giuseppe Mallia)
15:15 – 16:00
Modelling of 2D Systems (Giuseppe Mallia)
Ice Cream Break
16:30 – 18:00
Harmonic Frequencies and Spectra (Davide Mitoli)
TUTORIAL: EXPERIENCED USERS
14:30 – 15:15
Equation-of-State and Pressure (Filippo Bodo)
15:15 – 16:00
Elastic Properties (Filippo Bodo)
Ice Cream Break
16:30 – 18:0
Electron Transport Properties (Eleonora Ascrizzi)
WEDNESDAY 10th
8:40 – 9:00
Density Functional Perturbation Theory and its Time-Dependent Extension (Jacques Desmarais)
9:00 – 9:20
Calculating Excitons from CRYSTAL (Manuel Antonio García Blázquez)
9:20 – 10:00
Modelling IR and Raman Spectra and Non-Linear Optical Properties (Lorenzo Maschio)
Coffee Break
10:25 – 11:05
Density Functional Approach to Magnetism (Stefano Pittalis)
11:05 – 11:45
Harmonic Lattice Dynamics (Anna Ferrari)
11:45 – 12:05
Thermodynamics and Thermoelasticity Beyond the Harmonic Approximation (Alessandro Erba)
12:05 – 12:25
Anharmonic Vibrational States and Spectra (Davide Mitoli)
Lunch
14:30 – 15:45
POSTER SESSION
16:30 – 19:30
Free Time
19:30
SOCIAL DINNER
THURSDAY 11th
8:40 – 9:20
van der Waals Interactions in the DFT Framework (Jan Gerit Brandenburg)
9:20- 9:40
Molecular Dynamics with CRYSTAL (Chiara Ribaldone)
9:40 – 10:00
Cost-effective Composite HF/DFT Methods for High Throughput Screening and Machine Learning Applications (Mattia Raimondo)
Coffee Break
10:25 – 11:05
Exploiting Parallel Computing with CRYSTAL (Ian Bush)
11:05 – 11:25
Large Scale DFT Simulations on CPU/GPU Architectures (Giacomo Ambrogio)
11:25 – 11:45
How to Model Metal-Organic Frameworks with CRYSTAL (Lorenzo Donà)
11:45 – 12:25
Tackling Size and Structural Complexity with CRYSTAL (Marta Corno)
Lunch
TUTORIAL: BEGINNERS
14:30 – 16:00
One-Electron Properties (Giuseppe Mallia and Silvia Casassa)
Ice Cream Break
16:30 – 18:00
QTAIM (Marcos Rivera)
TUTORIAL: EXPERIENCED USERS
14:30 – 16:00
Harmonic and Anharmonic Vibrational Spectroscopies (Davide Mitoli)
Ice Cream Break
16:30 – 18:00
Phonons and Thermodynamics (Giacomo Ambrogio)
FRIDAY 12th
8:40 – 9:20
Spin-Orbit Coupled Calculations (Jacques Desmarais)
9:20 – 10:00
Strongly Anharmonic Systems with CRYSTAL (Matteo Calandra)
Coffee Break
10:25 – 10:45
Electron Transport Properties (Eleonora Ascrizzi)
10:45 – 11:05
Modelling Diffusion Coefficients and Ionic Transport (Laura Bonometti)
11:05 – 11:45
Phonon Transport Properties (Antti Karttunen)
11:45 – 12:25
Beyond Linear Response: Exploring Nonlinear Optical Phenomena
with CRYSTAL (Panaghiotis Karamanis)
Lunch
TUTORIAL: BEGINNERS
14:30 – 15:15
How to Deal with Spin (Chiara Ribaldone)
15:15 – 16:00
Response Properties CPHF/KS (Chiara Ribaldone)
Coffee Break
16:30 – 18:00
How to Simulate Defects (Giuseppe Mallia)
TUTORIAL: EXPERIENCED USERS
14:30 – 16:00
Spin-Orbit Coupling and Non-Collinear DFT (Jacques Desmarais)
Coffee Break
16:30 – 18:00
Dispersion Corrections and Composite Methods (Lorenzo Donà)
Social Dinner
The social dinner of MSSC2025 will take place at the Società Canottieri Esperia, offering participants a unique experience by the Po river in a charming setting.
