TREX High-Performance Software Solutions for Quantum Mechanical Simulations at the Exascale

Date: 20 February 2024 | Time: 15:00 CET

Description:

Between 2020 and 2023, the TREX Center of Excellence brought together European scientists, HPC stakeholders, and companies engaged in quantum chemistry and condensed matter simulations. This collaborative effort, centered around stochastic QMC methods, aimed to develop and share innovative computational tools for designing new materials and understanding the fundamental properties of matter. Leading QMC developers collaborated with mainstream computational scientists and high-performance computing (HPC) experts, resulting in the creation of six distinct quantum chemistry codes, a QMCkl library, and a novel methodology facilitating seamless data migration and compatibility among various flagship codes within the TREX platform.

Over the past three years, significant enhancements have been made to the TREX flagship codes, showcasing substantial improvements in various aspects. Implemented code optimizations and parallelization techniques have resulted in notable performance gains, enhancing simulation efficiency and reducing calculation times. These upgraded codes also exhibit improved scalability, allowing for simulations on larger systems and the exploration of more intricate chemical and physical phenomena.

This webinar serves as a comprehensive guide, offering participants insights into the ultimate results and developments of the TREX flagship QMC codes, along with open-source libraries optimized for the impending transition to Exascale computing.

Target Audience:

This webinar is tailored for the Quantum Monte Carlo (QMC) community and current, as well as potential, users of QMC codes.

Registration is free of charge but mandatory

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