The TREX Center of Excellence (CoE) aims at developing, promoting, and maintaining open-source high-performance software solutions in the field of quantum chemistry, which are ready to take advantage of upcoming exascale architectures. TREX’s ambition is to predict experiments in silico at the nanoscale by means of advanced and systematically improvable stochastic methods targeting the faithful simulation of a fully consistent quantum mechanical electron problem.
To this aim, TREX will exploit and foster the use of supercomputers with energy-efficient accelerators (e.g. GPU) by means of state-of-the-art quantum Monte Carlo (QMC) codes, developed in Europe and internationally recognized as key algorithmic assets.
TREX will facilitate access to the corresponding software suites with high quality documentation and user-friendliness. This will reduce the barrier between advanced numerical simulations and scientific and industrial applications, thus accelerating innovation as well as establishing European leadership in computational science.
The initiative starts on 1st October 2020 and will last for 36 months, up to the end of September 2023.
• Co-design of computational kernels of flagship QMC codes with efficient algorithms that are scalable for HPC applications, flexible to adapt to future architectures, and can cater to a large base of HPC users and players in synergy with existing CoEs.
• Rational design of an ecosystem of highly scalable, optimized, and inter-operable QMC codes for exascale applications of ultimate accuracy in the domain of quantum chemistry and computational material design. Improvement of the codes adopting parallel paradigms able to fully exploit the potentials of exascale architectures.
• Robust management of complex scalable QMC workflows in high-throughput calculations for materials simulations to further leverage on exascale performance, thereby ensuring the convergence of HPC, HTC, and HPDA.
• Foster wider access, usage, and uptake of knowledge in HPC via direct involvement of present and potential user communities in the development of our scalable eco-system of QMC codes within an integrated HPC, HTC, and HPDA framework
TREX main impacts will deeply affect High Performing Computing. The results of the project will be exploitable beyond exascale chemistry and will contribute to shape better infrastructures, knowledge and people all over Europe.