2-week MARVEL-ICTP College: Materials simulations in the age of AI

Registration is open! The deadline is 22 February for applicants requiring a visa and 27 March for all other applicants. You can find the registration form and all the details here.

The two-week programme includes lectures and hands-on sessions on electronic-structure and atomistic simulations to understand, predict, and design material properties. It includes keynote talks and lectures by distinguished scientists (see poster attached) and covers first-principles methods, molecular dynamics simulations, and machine-learning approaches. The programme will also feature two poster sessions, one in each week, where participants can present and discuss their work, and open-mic sessions to brainstorm together.

Week 1 focuses on electronic-structure theory and spectroscopies (density-functional theory and density-functional perturbation theory, many-body perturbation theory, topology and Wannier functions, advanced functionals).

Week 2 covers statistical mechanics and atomistic simulation, including enhanced sampling and machine-learning interatomic potentials. Hands-on labs deploy open source community codes, with poster sessions and open-mic discussions.

Topics

• Density-functional theory (DFT) and beyond
• Linear response and lattice dynamics (DFPT, phonons)
• Electronic, vibrational and core-level spectroscopies
• Many-body perturbation theory (GW, BSE)
• Topology and polarization (Berry phases, Wannier functions)
• Advanced functionals (Hubbard, Koopmans)
• Introduction to statistical sampling by molecular dynamics
• Sampling of different ensembles (thermostats, barostats, replica exchange)
• Rare events and enhanced sampling (metadynamics, accelerated MD)
• Machine learning for materials (descriptors, potentials, training and validation)
• Advanced ML for sampling (fine tuning, direct force prediction, force-free integration)

Speakers
C. Clementi, Free University of Berlin, Germany
C. Dellago, University of Vienna, Austria
G. Galli, University of Chicago, USA
G. Kresse, University of Vienna, Austria
M. Rossi, University of Cambridge, UK

Lecturers
S. Baroni, SISSA, Italy
G. Bussi, SISSA, Italy
M. Calandra, University of Trento, Italy
M. Cococcioni, University of Pavia, Italy
N. Colonna, Paul Scherrer Institute, Switzerland
S. De Gironcoli, SISSA, Italy
P. Delugas, SISSA, Italy
A. Ferretti, CNR, Italy
R. Gebauer, ICTP, Italy
P. Giannozzi, University of Udine, Italy
A. Hassanali, ICTP, Italy
A. Laio, SISSA, Italy
E. Linscott, Paul Scherrer Institute, Switzerland
A. Marrazzo, SISSA, Italy
L. Monacelli, Sapienza University of Rome, Italy
S. Narasimhan, JNCASR, India
M. Palummo, Tor Vergata University of Rome, Italy
R. Resta, University of Trieste, Italy
I. Souza, University of the Basque Country, Spain
I. Timrov, Paul Scherrer Institute, Switzerland
D. Varsano, CNR, Italy

Organizers
Sara Bonella (CECAM, EPFL, Switzerland)
Michele Ceriotti (EPFL, Switzerland)
Nicola Marzari (EPFL, Switzerland)
Sandro Scandolo (ICTP, Italy)