Datasets in Space MARVEL

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Module 1: Fundamentals of electronic-structure theories: DFT and beyond

Speaker: Prof. Nicola Marzari (EPFL/PSI)

First module of the 2025 PSI course "Electronic-structure simulations for user communities at large-scale facilities".

Module 2: Predicting materials properties with electronic-structure simulations

Speaker: Prof. Nicola Marzari (EPFL/PSI)
Date: 4th April 2025

Second module of the 2025 PSI course "Electronic-structure simulations for user communities at large-scale facilities".

Module 3: Practical guide to DFT simulations, and hands-on session on-premises and in the cloud

Speaker: Dr. Giovanni Pizzi (PSI)
Date: 7th April 2025

Third module of the 2025 PSI course "Electronic-structure simulations for user communities at large-scale facilities".

Module 4: Automated simulations for large-scale-facility applications

Speakers: Timo Reents (PSI), Miki Bonacci (PSI), Andres Ortega-Guerrero (Empa), Xing Wang (PSI), Giovanni Pizzi (PSI)
Date: 9th April 2025

Fourth module of the 2025 PSI course "Electronic-structure simulations for user communities at large-scale facilities".

11: David Ceperley - Quantum Monte Carlo methods in the continuum

David Ceperley (University of Illinois Urbana-Champaign, USA) will give a lecture on "Quantum Monte Carlo methods in the continuum", in what will be the 11th event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL.

39: How the future of science may look: AI and autonomous laboratories for materials synthesis.

39th NCCR MARVEL Distinguished Lecture will be given by Prof. Gerbrand Ceder (University of California, Berkeley). He will be presenting a lecture entitled: 'How the future of science may look: AI and autonomous laboratories for materials synthesis'.

40: Realizing Schrödinger's dream with AI-enabled molecular simulations

40th NCCR MARVEL Distinguished Lecture will be given by Prof. Alexandre Tkatchenko, University of Luxembourg. He will be presenting a lecture entitled: "Realizing Schrödinger's dream with AI-enabled molecular simulations".

Science and Diplomacy

In these complex times, the theme of Science and Diplomacy is of utmost relevance. We plan to address it from points of view that include education and scientific exchange in developing countries, the potential of computational science as a facilitator for diplomacy, actions of international institutions promoting peace and disarmament, and the management of cooperative research infrastructures in problematic areas.

36: Ab-initio Green's functions methods for molecules and solids.

NCCR MARVEL Distinguished Lecture will be given by Prof. Dominika Zgid, University of Michigan. She will be presenting a lecture entitled: 'Ab-initio Green's functions methods for molecules and solids. What accuracy can we reach?'

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Day 1

Do you want to learn the main features of the QUANTUM ESPRESSO code and develop practical skills for your research and academic work? The MaX School, which took place on 19–21 June 2024, offered a balanced approach between theoretical knowledge and practical application, aimed at beginners and advanced participants. Distinguished tutors included Paolo Giannozzi, Professor of Condensed Matter Physics at the University of Udine, Italy; Stefano de Gironcoli, Professor of Computational Condensed Matter Physics at the International School for Advanced Studies (SISSA) in Trieste; Pietro Delugas and Oscar Baseggio, both Research Software Engineers at SISSA; Anton Kokalj, Senior Researcher at the Jožef Stefan Institute in Ljubljana, Slovenia; Matic Poberžnik, Postdoctoral Researcher at the Jožef Stefan Institute in Ljubljana, Slovenia; and Laura Bellentani, HPC Scientific Application Engineer at the CINECA Supercomputing Centre.