New European Centre of Excellence for Quantum Chemistry

In preparation for upcoming exascale systems, the European Commission is funding Centres of Excellence (CoE) for different application domains. Among the numerical methods that are particularly promising in terms of scalability to extremely parallel supercomputers are the Quantum Monte Carlo (QMC) methods. Using advanced and systematically improvable stochastic methods, faithful simulation of fully consistent quantum mechanical electron problems can be realized. The new CoE TREX (Targeting Real Chemical Accuracy at the EXascale) brings together domain experts who have developed QMC codes, which have been developed in Europe and are internationally recognized, as well as HPC experts. The goal is to enable these applications for the upcoming pre-exascale and exascale systems in Europe.

One focus will be on porting these codes to compute accelerators, i.e. different types of GPUs. The project aims at developing and implementing a common library for QMC, called QMCkl. This library will provide highly optimized implementations of numerical tasks for different supercomputer architectures, which can be used for different QMC applications. This new software and its integration in a service framework will help to reduce the barrier between advanced numerical simulations and scientific and industrial applications.

TREX brings together partners from 7 different countries and is coordinated by the University of Twente in the Netherlands. The project will start on 1 October 2020 and will run for 3 years. For further information, please visit https://trex-coe.eu/.

Contact: Prof. Dirk Pleiter, d.pleiter@fz-juelich.de

from JSC News No. 275, 25 September 2020