The “TREX – Targeting Real chemical accuracy at the EXascale”, has officially started its activities in October 2020.
TREX will develop advanced exascale-ready software instruments to take the field of quantum chemistry and materials simulations to the next level.
n a few years, we will have the first generation of exascale machines in Europe. To harness this huge computational power, new software strategies need to be devised and this requires a significant, joint effort of domain scientists and computational experts. To this aim, the European Commission funds targeted Centers of Excellence, each to empower a specific scientific community. The last Horizon 2020 call has awarded TREX as Center of Excellence for the community of quantum chemistry. TREX federates European scientists, High Performance Computing stakeholders, and SMEs to develop and apply high-performance software solutions for quantum mechanical simulations at the exascale.
In quantum chemistry and materials science, it is really hard for most methods to achieve exascale scaling and optimally exploit the precious resources which will become available. The quantum Monte Carlo approaches at the heart of TREX are among the few methods in the field of quantum simulations that can fully exploit the massive parallelism of future exascale supercomputers. The marriage of these advanced methods with exascale computing will enable simulations at the nanoscale of unprecedented accuracy, targeting a fully consistent description of the quantum mechanical electron problem for very large systems.