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.

Articles

High-pressure hydrogen by machine learning and quantum Monte Carlo

Andrea Tirelli, Giacomo Tenti, Kousuke Nakano, Sandro Sorella

https://doi.org/10.1103/PhysRevB.106.L041105 https://doi.org/10.1103/PhysRevB.106.L041105
Articles

Principal Deuterium Hugoniot via Quantum Monte Carlo and Δ-learning

Giacomo Tenti, Andrea Tirelli, Kousuke Nakano, Michele Casula, Sandro Sorella

https://doi.org/10.48550/arXiv.2301.03570 https://doi.org/10.48550/arXiv.2301.03570 ARXIV https://arxiv.org/abs/2301.03570
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
144 Views77 Downloads
Presentation

TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations

Scemama, Anthony; de Oliveira Castro, Pablo; Valensi, Cedric; Jalby, William

    TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations                                                                                                          ...Read more
113 Views108 Downloads
Presentation

Library development within TREX

Anthony Scemama

Presentation of: - TREX - QMCkl - TREXIO ...Read more
107 Views97 Downloads
Presentation

Guidelines for improving the performance of computer programs

Anthony Scemama

Webinar organized by Institut Chimie Radicalaire & Centre de Calcul Intensif Aix-Marseille. The technological evolution of computer hardware is such that gaining performance in computer codes has become increasingly difficult over the last 20 years. I will show where are the bottlenecks, and then I will present simple strategies to adapt the codes to take advantage of the hardware ...Read more
133 Views150 Downloads
Presentation

Software development strategy in the TREX Center of Excellence

Scemama, Anthony; Filippi, Claudia

Video available here:  https://youtu.be/-scLUoHmFo4?t=3420 Targeting Real chemical accuracy at the EXascale ...Read more
106 Views92 Downloads
Presentation

TREX Workshop: Code Tuning for the Exascale

Jalby, William; Valensi, Cédric; Blaas-Schenner, Claudia; Vialov, Ivan; Vysocký, Ondřej; Tomáš PANOC; Vavrik, Radim

The TREX project, in collaboration with the Austrian, Czech, and Slovak National Competence Centres for HPC, is hosting the "Code Tuning for the Exascale" workshop in Bratislava, Slovakia, from June 5th to 7th. ...Read more
216 Views142 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
85 Views45 Downloads
Presentation

TREX Hackathon III at CINECA

Bettencourt, Matt; Rossi, Giacomo; Molinari, Diego; Ippolito, Mariella

The TREX Centre of Excellence, together with CINECA, has organised the TREX Hackathon III in Bologna, Italy. The Hackathon was held in CINECA's Dipartimento HPC Rita Levi Montalcini Room, CINECA's main building, Via Magnanelli 6, 40033 CASALECCHIO DI RENO (BO). ...Read more
126 Views59 Downloads