TREX federates European scientists, HPC stakeholders, and SMEs to develop and apply quantum mechanical simulations in the framework of stochastic quantum Monte Carlo methods. This methodology encompasses various techniques at the high-end in the accuracy ladder of electronic structure approaches and is uniquely positioned to fully exploit the massive parallelism of the upcoming exascale architectures. The marriage of these advanced methods with exascale will enable simulations at the nanoscale of un-precedented accuracy, targeting a fully consistent description of the quantum mechanical electron problem.
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. In parallel, TREX will work on showcases to leverage this methodology for commercial applications as well as develop and implement software components and services that make it easier for commercial operators and user communities to use HPC resources for these applications.