In October, the European Center of Excellence in exascale computing “TREX – Targeting Real chemical accuracy at the EXascale”, has officially started its activities. Coordinated by UT’s Prof. Claudia Filippi, TREX will develop advanced exascale-ready software instruments to take the field of quantum chemistry and materials simulations to the next level.
In recent years, the European Commission has seriously committed to the challenge, which also sees US and China competing, to build one of the first computers able to reach the computational power of 1 Exaflop (1.000.000.000.000.000.000 or 1x1018 operations per second!) which marks the beginning of the exascale computing era. This huge computational power will permit to perform simulations which are not affordable at the moment, fostering progress in areas as diverse as weather forecast, fundamental physics, materials design, amongst many more.
To enable the transition to the exascale, the European Commission funds targeted Centers of Excellence, each to empower a specific scientific community. “To take full advantage of upcoming computer architectures, new software strategies need to be devised and this requires a significant, joint effort of domain scientists and computational experts”, says coordinator and UT’s Prof. Claudia Filippi. 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 (HPC) stakeholders, and small and medium-sized enterprises 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”, says Claudia. The quantum Monte Carlo simulations 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.
TREX’s main focus will be the development of a user-friendly and open-source software suite in the domain of stochastic quantum chemistry simulations, which integrates TREX community codes within an interoperable, high-performance platform. This will permit to greatly enhance the tools available to the scientific community for the design of new materials and the understanding of the fundamental properties of matter. The close collaboration between quantum chemists and physicists, and computer scientists will be key to the success of TREX.
TREX is a Center of Excellence consisting of 12 partners from seven different European countries, funded under the Horizon 2020 program and coordinated by the UT’s Prof. Claudia Filippi, chair of the Computational Chemical Physics group.