Carlo Cavazzoni, senior vicepresident of Cloud Computing Leonardo
Nicola Marzari, professor of Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne (EPFL) and MaX PI
Elisa Molinari, full professor of Theoretical Condensed-Matter Physics Università di Modena e Reggio Emilia, Cnr Nano, and MaX Coordinator
Ivano Tavernelli, global leader for advanced algorithms for quantum simulations IBM Research Lab Zurich
The discussion will be chaired by Stefano Baroni, full professor of Theoretical Condensed-Matter Physics, SISSA and MaX PI
From Stone to Silicon age, the seasons of human civilization are named after materials. The concurrent emergence of a new powerful formulation of the equations of quantum mechanics and of clever algorithms to implement them on computers able to perform one billion-billion operations per second is now igniting a paradigm shift in materials research. The complex properties of the materials that define present and future technologies can thus be not only understood, but even designed. Some of the leading researchers in the field will share their vision of computer-aided materials discovery.
The event will be held in English without translation.
The workshop will gather contributions from leading scientists, technologies, and SW engineers from the fields of academia, HPC centres, HW-vendors, and industry. The workshop covers a broad range of current topics, taking materials and molecular science codes as reference HPC applications and possible co-design vehicles.
The topics to be covered are(1) existing examples of HPC co-design in materials and molecular science, (2) co-design of general purpose and domain-specific libraries, kernels, and mini-apps, and (3) the perspective of hardware manufacturers, integrators, and data center owners.
The workshop will focus in particular on, and attempt to draw conclusions about:
(1) the relationship between algorithms and computer architectures in materials science, (2) the connection between parallel programming technologies and runtime systems, and (3) the interplay of the above layers for a wide spectrum of computer architectures, within the selected scientific domain.
We aim to identify how scientific software developers in materials science can influence hardware manufacturers as well as middleware and system-level software developers, and vice versa. In particular, we seek to determine how co-design is employed in the development of the new HPC processors and of the related software stack, including with respect to compilers and optimized libraries, schedulers and IO, and container technologies.
Hardware HPC vendors and integrators will share their vision on co-design, while key people from the scientific software development community will discuss the adoption of state-of-the-art technologies when porting their codes on emerging computer architectures. Consequently, the workshop will provide a rare and valuable opportunity to foster close contacts and the exchange of ideas between the scientific and technical communities.
The online tutorial will follow directly after the demonstration, spanning from 4-7 October 2022. In order to be able to provide ample interaction between tutors and participants, the number of participants in the tutorial is limited.
The goal of this 4 day-tutorial is to help students and researchers from the field of computational materials science get started with running and writing reproducible workflows. They will be introduced by experts in the field (including the developers of the code) to the use of AiiDA, and will gain in-depth hands-on experience using a tool that they can directly apply to their own research.
When: 4-7 October 2022. Two time slots are organised for each hands-on session, as shown in the schedule below (click to open):
Where: Talks will be pre-recorded and made available to participants before the event. Hands-on tutorials will be held via Zoom, with participants running the tutorial in their browser by accessing a JupyterHub deployment of AiiDAlab.
The goal of this tutorial is to introduce PhD students, postdocs, and junior scientists to the use of advanced functionals aimed at modeling complex materials, such as the extended Hubbard and Koopmans functionals. By eliminating self-interaction errors and restoring total energy piecewise linearity, these advances broaden the scope of DFT by either improving the ground-state description of transition-metal and rare-earth compounds or by giving access to accurate spectral properties (like fundamental band gaps and band structures). Indeed, Hubbard and Koopmans functionals are deeply rooted in the theory of DFT and try to address fundamental difficulties of its Kohn-Sham declination. Their actual implementation also takes advantage of linear-response theory through the self-consistent incarnation contained in density-functional perturbation theory (DFPT).
In view of these goals, the first day of the tutorial will be devoted to an introduction to fundamental aspects of DFT using local and semi-local functionals, its application to materials science and physics, and its limitations. In the next 2 days, the tutorial will cover the theoretical framework of Hubbard and Koopmans functionals (the main topic of this event). The reference computational platform of the tutorial will be Quantum ESPRESSO (QE), a widely used open-source electronic-structure software, which implements both extended Hubbard and Koopmans functionals.
The intensive program will offer (i) presentations by keynote speakers with a broad overview on the topic of the day, (ii) theoretical and technical lectures by some of the leading developers of the QE project, as well as (iii) demonstrations and dedicated hands-on sessions on both basic and more advanced features. Importantly, the participants will learn how to compute the Hubbard parameters and Koopmans screening coefficients from DFPT. Since QE is an open-source platform for ab initio calculations the tutorial will provide a practical and operative knowledge of the discussed topics that participants will be able to use directly in their own research or educational activities.
The European Researchers' Night is a Europe-wide public event, which displays the diversity of science and its impact on citizens' daily lives in fun, inspiring ways, this year, the event will take place in 25 countries on Friday 30 September 2022.
The European Researchers' Night aims to bring research and researchers closer to the public, promote excellent research projects across Europe and beyond, increase the interest of young people in science and research careers, and showcase the impact of researchers’ work on people’s daily lives.
The European Researchers’ Night attracts each year more than 1 million visitors in Europe and beyond.
Visit the events to meet researchers and discover the fascinating world of science in a fun and interactive environment – with family or on your own.
Children, young people and families will have the chance to meet researchers and discover research, science and innovation through a wide range of science shows, hands-on experiments, games, quizzes, competitions, exhibitions and digital activities.