Skip to main content

Targeting Real chemical accuracy at the EXascale

Objective

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.

Field of science

  • /natural sciences/computer and information sciences/software

Call for proposal

H2020-INFRAEDI-2019-1
See other projects for this call

Funding Scheme

RIA - Research and Innovation action

Coordinator

UNIVERSITEIT TWENTE
Address
Drienerlolaan 5
7522 NB Enschede
Netherlands
Activity type
Higher or Secondary Education Establishments
EU contribution
€ 1 328 756,25

Participants (11)

CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS
France
EU contribution
€ 862 706,25
Address
Rue Michel Ange 3
75794 Paris
Activity type
Research Organisations
SCUOLA INTERNAZIONALE SUPERIORE DI STUDI AVANZATI DI TRIESTE
Italy
EU contribution
€ 542 625
Address
Via Bonomea 265
34136 Trieste
Activity type
Higher or Secondary Education Establishments
CINECA CONSORZIO INTERUNIVERSITARIO
Italy
EU contribution
€ 245 000
Address
Via Magnanelli 6/3
40033 Casalecchio Di Reno Bo
Activity type
Research Organisations
FORSCHUNGSZENTRUM JULICH GMBH
Germany
EU contribution
€ 546 615
Address
Wilhelm Johnen Strasse
52428 Julich
Activity type
Research Organisations
MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV
Germany
EU contribution
€ 296 750
Address
Hofgartenstrasse 8
80539 Muenchen
Activity type
Research Organisations
UNIVERSITE DE VERSAILLES SAINT-QUENTIN-EN-YVELINES.
France
EU contribution
€ 360 500
Address
Avenue De Paris 55
78035 Versailles
Activity type
Higher or Secondary Education Establishments
MEGWARE COMPUTER VERTRIEB UND SERVICE GMBH
Germany
EU contribution
€ 86 395
Address
Nordstrasse 19
09247 Chemnitz
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
SLOVENSKA TECHNICKA UNIVERZITA V BRATISLAVE
Slovakia
EU contribution
€ 170 000
Address
Vazovova 5
81243 Bratislava
Activity type
Higher or Secondary Education Establishments
UNIVERSITAT WIEN
Austria
EU contribution
€ 221 250
Address
Universitatsring 1
1010 Wien
Activity type
Higher or Secondary Education Establishments
POLITECHNIKA LODZKA
Poland
EU contribution
€ 173 500
Address
Ulica Zeromskiego 116
90 924 Lodz
Activity type
Higher or Secondary Education Establishments
TRUST-IT SRL
Italy
EU contribution
€ 164 750
Address
Via Bixio 25
56125 Pisa
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)