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Understanding and designing materials with supercomputers

Record of applications for the 2021 edition of the MaX School on Advanced Materials and Molecular Modelling with the Quantum ESPRESSO software

Understanding and designing materials with supercomputers
Understanding and designing materials with supercomputers

11/05/2021 - Trieste

Learning to understand the properties of materials thanks to Quantum ESPRESSO, a sophisticated open source software for quantum simulations of materials. This is the aim of the MaX School on Advanced Materials and Molecular Modelling with the Quantum ESPRESSO software - which will be held from 17 to 28 May, in virtual mode.

The School will be livestreamed via ICTP's YouTube channel.

The School is organized by SISSA and ICTP in collaboration with various international institutions, including the CINECA supercomputing centre in Bologna, the University of Shanghai, the Jožef Stefan institute in Ljubljana and the Centre Européen de Calcul Atomique et Moléculaire of Lausanne, all under the aegis of the MaX (Materials at the eXascale) European Centre of Excellence for the Applications of Supercomputing, and of the Quantum ESPRESSO Foundation, both of which SISSA, ICTP and CINECA are founding members. ICTP's Senior Research Scientist Sandro Scandolo is the ICTP representative for the Quantum ESPRESSO Foundation.

The School, which has been organized every year since 2001, received a record number of applications for its 2021 edition: almost 1300 requests arrived from 92 countries for the approximately 100 places available. “Last year the school, planned to take place in Shanghai, was cancelled due to the pandemic, but this year we still wanted to do it, albeit in a different way, despite everything. And it turned out to be a great success of participation,” says Ivan Carnimeo, one of the organizers.

About 20 professors, affiliated to prestigious international research institutions, have agreed to lecture completely free of charge. In addition, nearly 20 young scientists will help the participants as instructors.

Participants in the School will attend lectures but will also participate in virtual laboratories to practice with the Quantum ESPRESSO open-source software for quantum simulation of molecules and materials. An element of absolute originality of the School is the organization of a weekly training course for the young instructors who will assist the students during the numerical laboratory sessions. During the training course, organizers, teachers, and instructors have worked together to develop innovative formulas and methods to allow participants to take advantage of the best of the event, overcoming the difficulties related to the pandemic and the limitations of the online format.

The lessons and workshops have been scheduled in a way that allows participants from all over the world (in particular Europe, Africa and Asia) to follow the lessons at the same time. Attendance will be free of charge for everybody. The School, with its innovative format, also represents an important experiment. “The pandemic will leave unbridgeable gaps in our personal and professional lives, but it is also forcing us to devise new ways of researching and transmitting knowledge. I am confident that the formula of this school, conceived with a collective effort to overcome the limitations due to the pandemic, can be used as a pioneering model for other scientific courses and initiatives to be carried out when the COVID storm is over," says Stefano Baroni, professor at SISSA and director of the Quantum ESPRESSO Foundation.

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