TREX: TARGETING REAL CHEMICAL ACCURACY AT THE EXASCALE. A new CoE supported in HPC at the exascale

A new Center of Excellence (CoE) supported in High Performance Computing (HPC) at the exascale

TREX Centre of Excellence one of three new HPC Centres of Excellence (CoEs) recently funded under the EU H2020-INFRAEDI-05-2020 of the European Commission GA 952165 kicks off this 1st October 2020.

TREX aims to promote high-performance software solutions in quantum chemistry using upcoming exascale architectures for the benefit of complex scientific and industrial applications
 

TREX (Targeting Real Chemical accuracy at the EXascale) is a highly integrated initiative that gathers a set of excellent European leading scientists working on quantum mechanical simulations of extreme accuracy in the framework of stochastic quantum Monte Carlo methods. It aims at developing, promoting and maintaining open-source high-performance software solutions in the field of quantum chemistry, which will readily adopt upcoming exascale architectures.
 

Main Objectives

In the framework of TREX, chemistry researchers will have the possibility to access to a system that will allow them to:

• Work on co-designing of computational kernels of flagship QMC (Quantum Monte Carlo) codes with efficient algorithms that are scalable for HPC applications, flexible to adapt to future architectures, and can cater to a large base of HPC users and players in synergy with existing CoEs;
• Design an ecosystem of highly scalable QMC codes for exascale applications of ultimate accuracy in the domain of quantum chemistry and computational material design;
• Access QMC workflows in high-throughput calculations for materials simulations to further leverage on exascale performance and certify the conjunction of HPC, HTC, and HPDA.

Key European organisations in the field of high-accuracy quantum mechanical simulations

Trust-IT is one of 12 other leading European organisations, coordinated by the university of Twente that make up the TREX consortium which  brings together major European scientists, research institutions and HPC stakeholders to develop and apply quantum mechanical simulations in the framework of quantum Monte Carlo.      

Our Role in TREX

TRUST-IT is responsible for communication, dissemination, stakeholder engagement and outreach activities of TREX, bringing complementary experience to the scientists and HPC experts. 
Trust-IT brings to the table its experience as Comms & Dissemination & Stakeholder engagement in R&D projects as well as being the communications partner within the related HPC CoE Project MaX which has complementary activities within TREX which will serve to multiply the outreach in this area.
 
TRUST-IT will deliver the Communication and Marketing activities in tight collaboration with all the partners involved but will focus on the end-user impact of TREX with focused interviews with those using TREX services. It is responsible for the design, deployment and delivery of the web platform and its content and features.The TREX website will be designed as the Single Entry Point for public access to some of TREX ‘ assets and services, including:

• Complete software platform of interoperable flagship codes and libraries; 
• Easy to read guidelines for the use of all software components (libraries and individual codes);
• Detailed documentation of performance indicators of all flagship components on different architectures to help the user find the best hardware and software strategy for his/her needs;
• Relevant insights on how to interface an external code (not currently part of our consortium) to our software ecosystem;
• Curated Test Suites.
   

Interested in having more information?

Then visit the TREX website.
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