Publications

Want to learn more about TREX? On this page, you can find our archive of informative publication materials: reports, deliverables, presentations and articles from experts within the TREX community speaking about various TREX related topics. All the public materials published by TREX partners are available on the TREX Zenodo Community.

Poster

TREX Targeting REal Accuracy at eXascale

Affinito, Fabio

In order to compete in the demanding rush in high-precision quantum chemical simulation methods, the TREX Center of Excellence (CoE) federates European scientists, High Performance Computing (HPC) stakeholders, and SMEs to develop and apply high-performance software solutions for quantum mechanical simulations at the exascale. The final goal of the project is to develop a set of flagship Quantum Monte Carlo codes, able to exploit the capabilities of the recent exascale computers at their highest. ...Read more
127 Views68 Downloads
Poster

Leveraging stochastic electronic structure methods at the exascale

Coppens, François; Jalby, William; Scemama, Anthony

TREX is taking part in the EuroHPC Summit 2023 in Göteborg, Sweden, during the poster session on day 1 (20 March). ...Read more
67 Views38 Downloads
Poster

Libraries developed in the TREX Center of Excellence - poster presented at the CECAM Workshop 2022

Anthony Scemama; William Jalby; Vijay Gopal Chilkuri; Evgeny Posenitskiy; Pablo de Oliveira Castro; Cedric Valensi

The TREX European Center of Excellence focuses on high-accuracy quantum mechanical methods, essential in many different fields of application such as new material design or photochemistry. Among these methods, Quantum Monte Carlo (QMC) approaches are particularly well adapted to exascale architectures. Our ambition is to help the community take advantage of exascale machines through the use of our HPC software. We will review the presentation progress along the three following axes: ...Read more
71 Views40 Downloads
Poster

TurboGenius: A python suite for implementing workflows with ab initio quantum Monte Carlo code "TurboRVB"

Kosuke Nakano

The poster was presented at the Psi-k 2022 conference, August 22-25. Kosuke Nakano, Scuola Internazionale Superiore di Studi Avanzati (SISSA), Japan Advanced Institute of Science and Technology (JAIST) ...Read more
130 Views84 Downloads
Poster

Championing stochastic electronic structure methods with CHAMP

Ravindra Shinde; Edgar Landinez; Stuart Shepard; Alice Cuzzocrea; Anthony Scemama; Claudia Filippi

The poster was presented at the Psi-k 2022 conference, August 22-25. ...Read more
113 Views53 Downloads
Poster

TREX at TERATEC 2022: Enabling the community codes for stochastic quantum chemical simulations at he exascale

Axel Auweter; Michele Casula; William Jalby; Sara Pittonet; Jean-Marc Denis; Romain Dolbeau; Marie-Ann Garigue; Craig Prunty

The poster was presented at Teratec 2022, June 14-15. Computers can perform extremely fast calculations which would take human beings years to accomplish, accelerating innovation to unprecedented levels. High-performance computing (HPC) and high-throughput computing (HTC) have enabled us to simulate large-scale complex processes and analyze 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. ...Read more
94 Views32 Downloads