Joint ICTP MARVEL College: Materials simulations in the age of AI

Administration

Description

An ICTP Meeting

Two-week intensive college on electronic-structure and atomistic simulations to understand, predict, and design the properties of materials. Foundational topics cover first-principles methods, molecular dynamics and machine-learning approaches, with lectures and hands-on sessions.

Joint ICTP–MARVEL college bringing together graduate students and early-career researchers to learn the state-of-the-art for computational materials science in the age of AI.

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

Posters: Poster sessions will take place in both week 1 and week 2.
Applicants are encouraged to submit an abstract.

Grants: A significant number of grants (travel and lodging, or only lodging) are available to support participants. There is no registration fee.

Material

Abstract Templates Poster Preliminary list of Participants

Joint ICTP MARVEL College: Materials simulations in the age of AI | (smr 4220)

Go to day

Monday, 1 June 2026

08:30 - 09:00
- 08:30 Registration Formalities 30' ( Leonardo Building Lobby )

09:00 - 18:30 DFT

09:00 Welcome Remarks 10'

Speaker:	Atish DABHOLKAR (Director, ICTP, Italy), Nicola MARZARI (EPFL-Lausanne, Switzerland)
Material:	Video

09:10 A golden age for materials simulations 20'

Speaker:	Nicola MARZARI (EPFL-Lausanne, Switzerland)
Material:	Slides Video

09:30 Density Functional Theory: Basic concepts, their limits and common implementations 45'

Speaker:	Ralph GEBAUER (ICTP, Italy)
Material:	Video

10:15 Coffee Break 30' ( Leonardo Building Terrace )

10:45 DFT in practice 1h0'

Speaker:	Shobhana NARASIMHAN (JNCASR, India)
Material:	Video

11:45 Ceci n'est pas une pipe 45'

Speaker:	Stefano DE GIRONCOLI (SISSA, Italy)
Material:	Video

12:30 Lunch Break 1h30' ( Leonardo Building Cafeteria/Terrace )
14:00 Hands-on: SCF calculation with Quantum ESPRESSO 1h30'

15:30 Coffee Break 30' ( Leonardo Building Terrace )

Chair: Nicola MARZARI (EPFL-Lausanne, Switzerland)

16:00 Climbing Jacob's Ladder: The Random Phase Approximation and Auxiliary Field Quantum Monte Carlo 1h0'

Speaker:	Georg KRESSE (University of Vienna, Austria)
Material:	Slides Video

17:00 Hands-on: Equilibrium geometries and equations of state 1h30'

18:30 - 20:30
- 18:30 Welcome Reception 2h0' ( Leonardo Building Terrace )
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All Participants are cordially invited to the Welcome Reception
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Tuesday, 2 June 2026

09:00 - 18:30 DFPT Chair: Nicola SERIANI (ICTP, Italy)

09:00 Hellmann–Feynman theorem and Density Functional Perturbation Theory: applications to phonons 1h30'

Speaker:	Stefano BARONI (SISSA, Italy)
Material:	Video

10:30 Coffee Break 30' ( Leonardo Building Terrace )

11:00 Thermodynamic properties from lattice vibrations and introduction to anharmonic effects 45'

Speaker:	Lorenzo MONACELLI (The University of Rome, Sapienza)
Material:	Video

11:45 Advanced topics: ultrafast phase transition from the fs to the 100 ps scale, many-body photocarriers dynamics and cDFPT 45'

Speaker:	Matteo CALANDRA BUONAURA (University of Trento, Italy)
Material:	Slides Video

12:30 Group Photo 5'
12:35 Lunch Break 1h25' ( Leonardo Building Cafeteria/Terrace )
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Chair: Sandro SCANDOLO (ICTP, Italy)
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14:00 Why isn't my problem solved yet? 1h0'

Speaker:	Giulia GALLI GYGI (The University of Chicago, USA)
Material:	Video

15:00 Hands on: Phonon calculation (band structure, DOS) using QE and MLIP 1h0'

Speaker:

Alberto CARTA (ETH Zurich, Switzerland), Alfredo FIORENTINO (Paul Scherrer Institut, Switzerland), Libor VOJACEK (SPINTEC CEA, France)

16:00 Coffee Break 30' ( Leonardo Building Terrace )
16:30 Hands on: Thermodynamical properties using the SSCHA code 1h0'

Speaker: Lorenzo MONACELLI (The University of Rome, Sapienza, Italy)
17:30 Hands on: Phonons in photoexcited Silicon 1h0'

Speaker: Matteo CALANDRA BUONAURA (University of Trento, Italy)

Wednesday, 3 June 2026

09:00 - 19:00 MBPT Chair: Nicola COLONNA (Paul Scherrer Institut, Switzerland)

09:00 Green's function methods and the GW approximation 30'

Speaker:	Andrea FERRETTI (CNR, Modena)
Material:	Slides Video

09:30 Linear Response from a Green's function perspective: IP and RPA 30'

Speaker:	Claudia Maria PEREIRA CARDOSO (CNR, Modena)
Material:	Slides Video

10:00 GW in practice: Implementation, Approximations, and Numerical Workflows 30'

Speaker:	Daniele VARSANO (CNR-NANO, Modena)
Material:	Slides Video

10:30 Coffee Break 30' ( Leonardo Building Terrace )

11:00 Advanced GW algorithms: Full frequency GW, 2D systems, and metals 45'

Speaker:	Giacomo SESTI (CNR-NANO, Modena), Alberto GUANDALINI (The University of Rome, Sapienza)
Material:	Slides Video

11:45 Bethe Salpeter equation (BSE): Theory and Applications 45'

Speaker:	Maurizia PALUMMO (University of Rome, Tor Vergata)
Material:	Slides Video

12:30 Lunch Break 1h30' ( Leonardo Building Cafeteria/Terrace )

14:00 Hands on: Getting started: Yambo command line, converting DFT DBs, IP and RPA linear response 1h30'

Speaker:	Miki BONACCI (Paul Scherrer Institut, Switzerland), Costanza BORGHESI (CNR-NANO, Italy), Giacomo SESTI (CNR-NANO, Italy), Alberto GUANDALINI (The University of Rome, Sapienza)
Material:	Slides

15:30 Coffee Break 30' ( Leonardo Building Terrace )

16:00 Hands on: The complete GW workflow and the related convergences 1h30'

Speaker:

Miki BONACCI (Paul Scherrer Institut, Switzerland), Costanza BORGHESI (CNR-NANO, Italy), Giacomo SESTI (CNR-NANO, Italy), Alberto GUANDALINI (The University of Rome, Sapienza)

17:30 Poster Session 1h30' ( Leonardo Building Terrace )

There will be 2 poster sessions. Groups are divided alphabetically by last name.
Today's group:Participants with last names A-K

Thursday, 4 June 2026

09:00 - 20:05 Wannier etc. Chair: Iurii TIMROV, Paul Scherrer Institut, Switzerland

09:00 Berry phases and the modern theory of polarization 1h0'

Speaker:	Raffaele RESTA (CNR-IOM, Italy)
Material:	Slides Video

10:00 Wannier functions in electronic structure theory - Part I 30'

Speaker:	Ivo Nuno SALDANHA DO ROSARIO E SOUZA (Universidad del Pais Vasco, Spain)
Material:	Video

10:30 Coffee Break 30' ( Leonardo Building Terrace )

11:00 Wannier functions in electronic structure theory - Part II 30'

Speaker:	Ivo Nuno SALDANHA DO ROSARIO E SOUZA (Universidad del Pais Vasco, Spain)
Material:	Video

11:30 Topological insulators: a Wannier function perspective 1h0'

Speaker:	Antimo MARRAZZO (SISSA, Italy)
Material:	Slides Video

12:30 Lunch Break 1h15' ( Leonardo Building Cafeteria/Terrace )

13:45 Hands on: Berry-phase electric polarization with Quantum ESPRESSO 45'

Speaker:

Riccardo DAL MOLIN (SISSA, Italy), Antimo MARRAZZO (SISSA, Italy) // TAs: Nicolas BAU (University of Trieste), Mitra DOWLATABADI (University of Trieste), D'Souza RANSELL (SISSA, Italy)

14:30 Hands on: MLWF and Wannier interpolation of band structures with Wannier90 45'

Speaker:

Mitra DOWLATABADI (University of Trieste), Antimo MARRAZZO (SISSA, Italy) // Tas: Nicolas BAU (University of Trieste), Riccardo DAL MOLIN (SISSA, Italy), D'Souza RANSELL (SISSA, Italy)

15:15 Coffee Break 20' ( Leonardo Building Terrace )

15:35 Hands on: (continued) MLWF and Wannier interpolation of band structures with Wannier90 30'

Speaker:

Mitra DOWLATABADI (University of Trieste), Antimo MARRAZZO (SISSA, Italy) // Tutors: Nicolas BAU (University of Trieste), Riccardo DAL MOLIN (SISSA, Italy), D'Souza RANSELL (SISSA, Italy)

16:05 Hands on: Calculating Chern and Z2 invariants with PythTB 30'

Speaker:

Billy Joe COLE III Rutgers University, USA Tas: Nicolas BAU (University of Trieste), Riccardo DAL MOLIN (SISSA, Italy), Mitra DOWLATABADI (University of Trieste), D'Souza RANSELL (SISSA, Italy)

16:35 Hands on: Disorder in topological insulators with StraWBerryPy 30'

Speaker:

Nicolas BAU (University of Trieste)// TAs: Riccardo DAL MOLIN (SISSA, Italy), Mitra DOWLATABADI (University of Trieste), D'Souza RANSELL (SISSA, Italy)

18:00 - 20:00
- 18:00 The Trial of Abdus Salam - A Stage Performance to Celebrate Salam's Centennial 2h0' ( Teatro Miela, Piazza Duca degli Abruzzi, 3 )
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📢 Dedicated ICTP Bus departing at 17:15 from outside the Leonardo Building

📢 Dedicated ICTP Return Bus departing from Teatro Miela at 20:00.
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  Material: The Trial of Abdus Salam

Friday, 5 June 2026

09:00 - 18:30 Hubbard + Koopmans Chair: Edward Baxter LINSCOTT (Paul Scherrer Institut, Switzerland)

09:00 DFT+U and DFT+U+V: Basic concepts and applications 45'

Speaker:	Matteo COCOCCIONI (University of Pavia, Italy)
Material:	Slides Video

09:45 First-principles calculation of Hubbard parameters using linear-response theory 45'

Speaker:	Iurii TIMROV (Paul Scherrer Institut, Switzerland)
Material:	Slides Video

10:30 Coffee Break 30' ( Leonardo Building Terrace )

11:00 Hands-on on DFT+U 1h30'

Speaker:	Matteo COCOCCIONI (University of Pavia, Italy), Iurii TIMROV (Paul Scherrer Institut, Switzerland)
Material:	Video

12:30 Lunch Break 1h30' ( Leonardo Building Cafeteria/Terrace )

14:00 Koopmans spectral functionals: theory and recent developments 45'

Speaker:	Nicola COLONNA (Paul Scherrer Institut, Switzerland)
Material:	Slides Video

14:45 Koopmans functionals in practice: minimisation, screening coefficients, automation 45'

Speaker:	Edward Baxter LINSCOTT (Paul Scherrer Institut, Switzerland)
Material:	Slides Video

15:30 Coffee Break 30' ( Leonardo Building Terrace )

16:00 Hands on: Using kcp.x, kcw.x, and koopmans to compute the electronic structure of finite and extended systems 1h30'

Speaker:	Nicola COLONNA (Paul Scherrer Institut, Switzerland), Edward Baxter LINSCOTT (Paul Scherrer Institut, Switzerland)
Material:	Video

17:30 Open microphone 1h0'

Monday, 8 June 2026

09:00 - 14:00

09:00 Intro to statistical mechanics. Macroscopic properties from time (and ensemble) trajectories. 45'

Speaker:	Sara BONELLA (CECAM, EPFL-Lausanne, Switzerland)
Material:	Video

09:45 From first principles to empirical potentials. Typical Observables 45'

Speaker:	Sara BONELLA (CECAM, EPFL-Lausanne, Switzerland)
Material:	Video

10:30 Coffee Break 30' ( Leonardo Building Terrace )
11:00 Intro to Molecular Dynamics, the formalism of Liouvillian propagators 45'

Speaker: Sara BONELLA (CECAM, EPFL-Lausanne, Switzerland)
11:45 Multiple time step integrators 45'

Speaker: Sara BONELLA (CECAM, EPFL-Lausanne, Switzerland)
12:30 Lunch Break 1h30' ( Leonardo Building Cafeteria/Terrace )

14:00 - 18:00
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Afternoon session to be held in the SISSA Auditorium
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- 14:00 Hands on: NVE Simulation of Lennard-Jones System 1h30'
  
  Speaker: Federica TRONI (EPFL-Lausanne, Switzerland), Edrick SOLIS GONZALEZ (CECAM, EPF-Lausanne, Switzerland)
- 15:30 Coffee Break 30' ( Leonardo Building Terrace )
- 16:00 Unravelling how atomic motion takes place in real materials 1h0'
  
  Speaker: Mariana ROSSI CARVALHO (Max Planck Hamburg, Germany)
- 17:00 Hands on: MSD, VACF and g(r) in practice 1h0'
  
  Speaker: Federica TRONI (EPFL-Lausanne, Switzerland), Edrick SOLIS GONZALEZ (CECAM, EPF-Lausanne, Switzerland)

Tuesday, 9 June 2026

09:00 - 18:30

09:00 Thermostats & integrators 45'

Speaker:	Sara BONELLA (CECAM, EPFL-Lausanne, Switzerland)
Material:	Video

09:45 Constraints & SHAKE + RATTLE 45'

Speaker: Sara BONELLA (CECAM, EPFL-Lausanne, Switzerland)
10:30 Coffee Break 30' ( Leonardo Building Terrace )

11:00 Machine-learning potentials - Part I 45'

Speaker:	Michele CERIOTTI (EPFL-Lausanne, Switzerland)
Material:	Video

11:45 Machine-learning potentials - Part II 45'

Speaker: Michele CERIOTTI (EPFL-Lausanne, Switzerland)
12:30 Lunch Break 1h30' ( Leonardo Building Cafeteria/Terrace )
14:00 Hands on: Water in LAMMPS, flexible, NVT 1h30'

Speaker: Federica TRONI (EPFL-Lausanne, Switzerland), Edrick SOLIS GONZALEZ (CECAM, EPF-Lausanne, Switzerland)
15:30 Coffee Break 30' ( Leonardo Building Terrace )
16:00 Open microphone 1h0'
17:00 Hands on: MD with MLIPs 1h30'

Speaker: COSMO

Wednesday, 10 June 2026

09:00 - 18:30

09:00 ML: Beyond potentials - Part I 45'

Speaker:	Michele CERIOTTI (EPFL-Lausanne, Switzerland)
Material:	Video

09:45 ML: Beyond potentials - Part II 45'

Speaker: Michele CERIOTTI (EPFL-Lausanne, Switzerland)
10:30 Coffee Break 30' ( Leonardo Building Terrace )

11:00 Metadynamics - Part I 45'

Speaker:	Alessandro LAIO (SISSA, Italy)
Material:	Video

11:45 Metadynamics - Part II 45'

Speaker: Alessandro LAIO (SISSA, Italy)
12:30 Lunch Break 1h30' ( Leonardo Building Cafeteria/Terrace )
14:00 Hands on: Training a ML potential with dipole moments 1h30'
15:30 Coffee Break 30' ( Leonardo Building Terrace )
16:00 Modeling protein dynamics with machine learning and molecular simulations 1h0'

Speaker: Cecilia CLEMENTI (Free University of Berlin, Germany)
17:00 Hands on: Computing an IR spectrum with ML+MD 1h30'

Speaker: COSMO

19:30 - 22:30
- 19:30 Farewell Reception 3h0' ( Adriatico Guest House Terrace )
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All Participants are cordially invited
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Thursday, 11 June 2026

09:00 - 19:00

09:00 Replica exchange / reweighting - I 45'

Speaker:	Giovanni BUSSI (SISSA, Italy)
Material:	Video

09:45 Replica exchange / reweighting - II 45'

Speaker: Giovanni BUSSI (SISSA, Italy)
10:30 Coffee Break 30' ( Leonardo Building Terrace )

11:00 Uncertainty quantification - I 45'

Speaker:	Michele CERIOTTI (EPFL-Lausanne, Switzerland)
Material:	Video

11:45 Uncertainty quantification - II 45'

Speaker: Michele CERIOTTI (EPFL-Lausanne, Switzerland)
12:30 Lunch Break 1h30' ( Leonardo Building Cafeteria/Terrace )
14:00 Hands on: Uncertainty quantification for single-point calculations and thermodynamic properties 1h30'

Speaker: COSMO
15:30 Coffee Break 30' ( Leonardo Building Terrace )
16:00 Hands on: Non-conservative MD with MTS and FlashMD 1h30'

Speaker: COSMO

17:30 Poster Session 1h30' ( Leonardo Building Terrace )

Groups are divided alphabetically by last name.
Today's group:Participants with last names L-Z

Friday, 12 June 2026
- 09:00 - 18:45
  - 09:00 Configurational thermodynamics of alloys I 45'
    
    Speaker: Anirudh RAJU NATARAJAN (EPFL, Switzerland), Yann MUELLER (EPFL, Switzerland)
  - 09:45 Configurational thermodynamics of alloys II 45'
    
    Speaker: Anirudh RAJU NATARAJAN (EPFL, Switzerland), Yann MUELLER (EPFL, Switzerland)
  - 10:30 Coffee Break 30' ( Leonardo Building Terrace )
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Chair: Sandro SCANDOLO (ICTP, Italy)
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  - 11:00 Machine Learning for Rare Events: from Trajectory Sampling to Reaction Mechanisms 1h0'
    
    Speaker: Christoph DELLAGO (University of Vienna, Austria)
  - 12:00 Cluster expansions & phase diagrams I 45'
    
    Speaker: Anirudh RAJU NATARAJAN (EPFL, Switzerland), Yann MUELLER (EPFL, Switzerland)
  - 12:45 Lunch Break 1h15' ( Leonardo Building Cafeteria/Terrace )
  - 14:00 Cluster expansions & phase diagrams II 45'
    
    Speaker: Anirudh RAJU NATARAJAN (EPFL, Switzerland), Yann MUELLER (EPFL, Switzerland)
  - 14:45 Hands on: Parameterizing cluster expansions 45'
    
    Speaker: Anirudh RAJU NATARAJAN (EPFL, Switzerland), Yann MUELLER (EPFL, Switzerland)
  - 15:30 Coffee Break 30' ( Leonardo Building Terrace )
  - 16:00 Hands on: Parameterizing cluster expansions- contin. 1h0'
    
    Speaker: Anirudh RAJU NATARAJAN (EPFL, Switzerland), Yann MUELLER (EPFL, Switzerland)
  - 17:00 Hands on: Computing a phase diagrams of multicomponent alloys 1h30'
    
    Speaker: Anirudh RAJU NATARAJAN (EPFL, Switzerland), Yann MUELLER (EPFL, Switzerland)
  - 18:30 Closing Remarks 15'