October 2020 marks the launch of the European partnership project entitled: "TREX - Targetin Real Chemical accuracy at the Exascale - European Centre of Excellence in materials modelling and design by stochastic simulation methods" supported by the European Union’s Horizon 2020 project and funded under the H2020-INFRAEDI-2019 call.
EU has granted SISSA with a technical research position and two postdocs for the next three years. Stochastic electronic simulation methods, usually known under the broad name of quantum Monte Carlo (QMC), have dramatically developed in the last decades for two main reasons: they allow the realistic simulation of a large number of electrons with a very accurate estimations of physical and chemical properties in principle with a much lower cost than the corresponding experiments (e.g. testing a new drug). Furthermore, the recent advances in High Performance Computers (HPC) make the computational cost of these techniques more and more affordable because stochastic algorithms are ideally implemented in massively parallel supercomputers and can reach in the near future sustained exascale performances for up to 10000 electron simulations.
The TREX Centre of Excellence will pave the way for the transition to and beyond exascale technologies by bringing the most successful and the most widely used open-source, community codes in QMC to the exascale and by adopting a sustainable software development strategy to deal with the sudden technological disruptions to be expected in the coming years.
TREX is built around a core of world-renowned research teams in the materials science field, with an extensive and established track-record in the development of domain-specific software and its application to frontier research, that is, UT (Twente, NL), TREX coordinator, CNRS (Paris, FR), SISSA (Trieste, IT), CINECA (Bologna, IT), FZJ (Juelich, DE), MPG (Max-Planck,DE), UVSQ (Paris, FR), Megware (Chemnitz,DE), STUBA (Bratislava, SK), UB (Basel, CH), TUL (Lodzka, PL) and TRUST-IT (Pisa, IT).
The scientific core of the consortium is closely linked to two leading European HPC Centres that is CINECA (IT) and JUELICH-Supercomputing Centre (DE). These HPC teams have proven capabilities in systems, software, hardware, data management and storage, energy efficiency and security, in addition to extended experience in serving the materials community. Finally, the partner TRUST-IT is an SME specialized in and responsible for the communication, stakeholder engagement and outreach activities of TREX.
Photo credit: PNNL on VisualHunt / CC BY-NC-SA