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Targeting Real chemical accuracy at the EXascale

Project description

Complex quantum molecular simulations of unprecedented speed and accuracy

Computers and the rapid mathematical calculations they are able to perform, which would take human beings years to accomplish, have provided the fuel to power innovation. High-performance computing (HPC) and high-throughput computing (HTC) have enabled us to simulate large-scale complex processes and analyse tremendous amounts of data, benefitting applications ranging from climate research and drug discovery to material design. Emerging exascale computers will make the best even better, 50 times faster than today's most powerful supercomputers. The EU-funded TREX project is developing a platform that combines the upcoming exascale HPC and HTC architectures for stochastic quantum chemical simulations of unprecedented accuracy. The software and services will be designed for ease of use to ensure widespread utilisation, spurring a new age of discovery in molecular simulations.


TREX is a highly integrated initiative that gathers most European leading scientists in quantum mechanical simulations of extreme accuracy in the framework of stochastic quantum Monte Carlo methods. This methodology represents one of the highest steps in precision in the ladder of electronic structure approaches and is uniquely positioned to fully exploit the massive parallelism of the upcoming exascale architectures. The marriage of this sophisticated approaches with exascale computing is bound to enable molecular simulations of unprecedented accuracy for complex scientific and industrial applications, meeting the growing demands for robust and predictive calculations in materials design. Thanks to co-design activities with leading high-performance computing (HPC) stakeholders, TREX will deliver a sophisticated product consisting of a user-friendly, high-performance software platform in the domain of stochastic quantum chemical simulations, which will enable the convergence of HPC and high throughput computing (HTC), and which will be made fully available to the computational community in academia and industry. Finally, TREX will work on show-cases to leverage quantum Monte Carlo methods 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.

Call for proposal


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Sub call




Net EU contribution
€ 1 394 761,85
Drienerlolaan 5
7522 NB Enschede

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Oost-Nederland Overijssel Twente
Activity type
Higher or Secondary Education Establishments
Other funding
€ 0,00

Participants (18)