TREX High Performance Software Solutions for Quantum Mechanical Simulations at the Exascale
TREX WEBINAR
TREX High Performance Software Solutions for Quantum Mechanical Simulations at the Exascale
20 February 2024 | 15:00 CET
Description
Between 2020 and 2023 the TREX Center of Excellence gathered European scientists, HPC stakeholders, and companies working on quantum chemistry and condensed matter simulations in the framework of stochastic QMC methods to develop and disseminate innovative computational tools for new materials design and the understanding of the fundamental properties of matter. Leading QMC developers came together with mainstream computational scientists and high-performance computing (HPC) experts to deliver six different quantum chemistry codes, a QMCkl library and ultimately a new methodology to enable seamless data migration and compatibility among different flagship codes within the TREX platform.
Over the last three years, the TREX flagship codes have undergone significant enhancements and demonstrated substantial improvements in various aspects. The code optimizations and parallelization techniques implemented have led to significant performance gains, enabling more efficient simulations and reducing the time required for calculations. The enhanced codes also exhibit improved scalability, allowing for simulations on larger systems and the exploration of more complex chemical and physical phenomena.
This webinar will guide participants through the ultimate results and developments of the TREX flagship QMC codes, and the open-source libraries optimised for the upcoming Exascale transition.
Thank you to our over 80 registrants and speakers of the TREX webinar.
The presentations are now available on Zenodo. You can watch the recording now.
Visit https://trex-coe.eu/trex-quantum-chemistry-codes to learn more about the TREX flagship QMC codes.
Target Audience
QMC community and current and potential users of QMC codes
Moderator: Sara Pittonet, Senior Project Manager at Trust-IT Services and TREX WP7 leader
Agenda:
| Duration | Title | Speaker |
| 15:00-15:10 | TREX Quantum Monte Carlo Methods and benefits from the Exascale transition. Welcome overview (DOWNLOAD) | Michele Casula, Head of the "Quantum Theory of Materials" (TQM) group at the IMPMC, CNRS |
| 15:10-15:20 | NECI (DOWNLOAD) | Ali Alavi, Director of the Max Planck Institute for Solid State Research |
| 15:20-15:30 | GAMMCOR (DOWNLOAD) | Kasia Pernal, Professor at the Institute of Physics and a leader of the Quantum Chemistry Group, Lodz University of Technology (TUL) |
| 15:30-15:40 | TurboRVB (DOWNLOAD) | Kosuke Nakano, Staff scientist, National Institute for Materials Science (NIMS/Japan) |
| 15:40-15:50 | QMC=Chem (DOWNLOAD) | Abdallah Ammar, Postdoctoral Researcher, CNRS |
| 15:50-16:00 | CHAMP (DOWNLOAD) | Ravindra Shinde, Research Scientist, University of Twente |
| 16:00-16:10 | Quantum Package (DOWNLOAD) | Emmanuel Giner, CNRS |
| 16:10-16:25 |
Experience in using TREX codes: Q&A and Open discussion |
|
| 16:25-16:30 | Wrap-up and closing remarks | Sara Pittonet, TREX Communications lead, Trust-IT |