Targeting real chemical accuracy at the Exascale
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 started on 1st October 2020 and will last for 36 months, up to the end of September 2023.
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On March 2, 2022 FocusCoE hosted Intel for a workshop introducing the oneAPI development environment. In all, over 40 researchers representing the EU HPC Centres of Excellence (CoEs) were able to attend the single day workshop to gain an overview of OneAPI.
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. Antony Scemama, research engineer @CNRS, Toulouse, gives his perspective on the project and its outcomes.
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